{"id":45203,"date":"2023-03-29T08:00:52","date_gmt":"2023-03-29T00:00:52","guid":{"rendered":"\/\/www.gsbet888.com\/?p=45203"},"modified":"2023-03-29T10:50:40","modified_gmt":"2023-03-29T02:50:40","slug":"nature-synthesis%ef%bc%9a%e7%a5%9e%e7%bb%8f%e7%bd%91%e7%bb%9cnnet%e6%a8%a1%e5%9e%8b%e6%8c%87%e5%af%bc%e7%9a%84clovane%e5%80%8d%e5%8d%8a%e8%90%9c%e5%85%a8%e5%90%88%e6%88%90","status":"publish","type":"post","link":"\/\/www.gsbet888.com\/%e5%8c%96%e5%ad%a6%e6%9d%82%e8%ae%b0\/recentpaper\/2023\/03\/nature-synthesis%ef%bc%9a%e7%a5%9e%e7%bb%8f%e7%bd%91%e7%bb%9cnnet%e6%a8%a1%e5%9e%8b%e6%8c%87%e5%af%bc%e7%9a%84clovane%e5%80%8d%e5%8d%8a%e8%90%9c%e5%85%a8%e5%90%88%e6%88%90.html","title":{"rendered":"Nature synthesis\uff1a\u795e\u7ecf\u7f51\u7edcNNET\u6a21\u578b\u6307\u5bfc\u7684Clovane\u500d\u534a\u841c\u5168\u5408\u6210"},"content":{"rendered":"<p style=\"text-align: justify;\"><strong>\u4f5c\u8005\uff1a\u897f\u98ce<\/strong><\/p>\n<h4 style=\"text-align: justify;\"><strong>\u5bfc\u8bfb<\/strong>\uff1a<\/h4>\n<p style=\"text-align: justify;\">\u8fd1\u65e5\uff0c<strong>\u8036\u9c81\u5927\u5b66<\/strong><strong>Newhouse<\/strong><strong>\u8bfe\u9898\u7ec4<\/strong>\u5728Nature\u00a0Synthesis\u4e0a\u62a5\u9053\u4e86\u4ee5\u795e\u7ecf\u7f51\u7edcNNET\u6a21\u578b\u9884\u6d4b\u5173\u952e\u53cd\u5e94\u4ea7\u7387\uff0c\u8f85\u52a9\u5b9e\u73b0\u4e09\u4e2aClovane\u5929\u7136\u4ea7\u7269\u7684\u9ad8\u6548\u5168\u5408\u6210\uff0c\u4e3a\u673a\u5668\u5b66\u4e60\u6a21\u578b\u5728\u590d\u6742\u5c0f\u5206\u5b50\u5408\u6210\u4e2d\u7684\u5e94\u7528\u63d0\u4f9b\u4e86\u8303\u4f8b\u3002<\/p>\n<blockquote><p>\u201cA neural network model informs the total synthesis of clovane sesquiterpenoids<\/p>\n<p>Pengpeng Zhang<sup>#<\/sup>, Jungmin Eun<sup>#<\/sup>, Masha Elkin, Yizhou Zhao, Rachel L. Cantrell &amp; Timothy R. Newhouse<sup>*<\/sup><\/p>\n<p><em><i>Nat. Synth.<\/i><\/em>,\u00a0<strong><b>2023<\/b><\/strong>. DOI: <a href=\"https:\/\/doi.org\/10.1038\/s44160-023-00271-0\"><u>10.1038\/s44160-023-00271-0<\/u><\/a>\u201d<\/p><\/blockquote>\n<p style=\"text-align: justify;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-45205 size-full\" src=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/b4b51917ff63db19fc7c6c98ee9d532b.png\" alt=\"\" width=\"658\" height=\"260\" srcset=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/b4b51917ff63db19fc7c6c98ee9d532b.png 658w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/b4b51917ff63db19fc7c6c98ee9d532b-300x119.png 300w\" sizes=\"(max-width: 658px) 100vw, 658px\" \/><\/p>\n<h4 style=\"text-align: justify;\"><strong>\u6b63\u6587\uff1a<\/strong><\/h4>\n<p style=\"text-align: justify;\">\u9ad8\u6548\u5408\u6210\u590d\u6742\u5c0f\u5206\u5b50\uff0c\u5982\u6d3b\u6027\u5929\u7136\u4ea7\u7269\uff0c\u901a\u5e38\u6d89\u53ca\u8be6\u7ec6\u7684\u9006\u5408\u6210\u5206\u6790\u548c\u5bf9\u63a8\u6d4b\u6027\u5408\u6210\u8def\u7ebf\u7684\u5b9e\u9a8c\u9a8c\u8bc1\u3002\u800c\u5bf9\u4e8e\u9ad8\u98ce\u9669\u7b56\u7565\u7684\u5b9e\u9a8c\u9a8c\u8bc1\u901a\u5e38\u9700\u8981\u8017\u8d39\u5927\u91cf\u7684\u65f6\u95f4\u548c\u8d44\u6e90\uff0c\u7279\u522b\u662f\u5f53\u5173\u952e\u53cd\u5e94\u5904\u4e8e\u5408\u6210\u540e\u671f\u65f6\uff0c\u5c06\u4e3a\u5408\u6210\u5e26\u6765\u6781\u5927\u7684\u98ce\u9669\u3002\u968f\u7740\u5316\u5b66\u4fe1\u606f\u5b66\u548c\u4eba\u5de5\u667a\u80fd\u9886\u57df\u7684\u98de\u901f\u53d1\u5c55\uff0c\u8ba1\u7b97\u673a\u8f85\u52a9\u7684\u5408\u6210\u8def\u7ebf\u8bbe\u8ba1\u6280\u672f\u4e0d\u65ad\u6d8c\u73b0\uff0c\u7136\u800c\u5b83\u4eec\u7684\u5b9e\u9645\u5e94\u7528\u4ecd\u5b58\u5728\u4e00\u5b9a\u5c40\u9650\u6027\u3002\u4e0d\u540c\u4e8e\u7531\u8ba1\u7b97\u673a\u8bbe\u8ba1\u8def\u7ebf\u7684Synthia \u53caReaxys\u7b49\u5546\u4e1a\u5316\u5e73\u53f0\uff0c\u8036\u9c81\u5927\u5b66\u7684Newhouse\u8bfe\u9898\u7ec4\u63d0\u51fa\u4e86\u5c06\u4eba\u8111\u7684\u521b\u9020\u6027\u601d\u7ef4\u4e0e\u8ba1\u7b97\u673a\u5f3a\u5927\u7684\u865a\u62df\u5206\u6790\u80fd\u529b\u76f8\u7ed3\u5408\u7684\u7b56\u7565\uff0c\u5373\u9996\u5148\u7531\u7814\u7a76\u4eba\u5458\u5bf9\u76ee\u6807\u5206\u5b50\u7684\u9006\u5408\u6210\u63d0\u51fa\u521b\u65b0\u6027\u5173\u952e\u6b65\uff0c\u968f\u540e\u901a\u8fc7\u8bad\u7ec3\u673a\u5668\u5b66\u4e60\u6a21\u578b\u9884\u6d4b\u6240\u8bbe\u8ba1\u5173\u952e\u6b65\u7684\u53ef\u884c\u6027\uff0c\u5e76\u901a\u8fc7\u865a\u62df\u7b5b\u9009\u6700\u4f18\u5e95\u7269\u7ed3\u6784\uff0c\u4ee5\u5b9e\u73b0\u76ee\u6807\u5206\u5b50\u7684\u9ad8\u6548\u5168\u5408\u6210\u548c\u591a\u6837\u6027\u5408\u6210\u3002\u8be5\u5de5\u4f5c\u4ee5\u201cA neural network model informs the total synthesis of clovane sesquiterpenoids\u201d\u4e3a\u9898\uff0c\u4e8e2023-3-20\u53d1\u8868\u4e8eNature\u00a0Synthesis\uff08DOI\uff1a10.1038\/s44160-023-00271-0\uff09\u3002<\/p>\n<p style=\"text-align: justify;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-45206 size-full\" src=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/15eaf1e0256ea06d0352148e026d613e.png\" alt=\"\" width=\"1242\" height=\"1188\" srcset=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/15eaf1e0256ea06d0352148e026d613e.png 1242w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/15eaf1e0256ea06d0352148e026d613e-300x287.png 300w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/15eaf1e0256ea06d0352148e026d613e-680x650.png 680w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/15eaf1e0256ea06d0352148e026d613e-768x735.png 768w\" sizes=\"(max-width: 1242px) 100vw, 1242px\" \/><\/p>\n<p style=\"text-align: justify;\">Clovane\u500d\u534a\u841c\u5e7f\u6cdb\u5b58\u5728\u4e8e\u5404\u79cd\u9646\u5730\u548c\u6d77\u6d0b\u751f\u7269\u4e2d\uff0c\u5177\u6709\u591a\u6837\u7684\u751f\u7269\u6d3b\u6027\u3002\u5176\u7ed3\u6784\u4e0a\u5177\u6709\u72ec\u7279\u7684\u00a0[3.3.1] \u6865\u73af\u5e76\u4e94\u5143\u73af\u9aa8\u67b6\uff08<strong>A<\/strong><strong>-B-C<\/strong>\uff09\u53ca\u4e09\u4e2a\u5168\u78b3\u5b63\u78b3\u4e2d\u5fc3\u3002\u5982\u4f55\u9ad8\u6548\u6784\u5efa\u542b\u53cc\u5b63\u78b3\u4e2d\u5fc3\u7684<strong>B<\/strong>\u73af\u662f\u5176\u5408\u6210\u7684\u6700\u5927\u96be\u70b9\uff0c\u5df2\u77e5\u8d85\u8fc7\u5341\u4f59\u7bc7\u62a5\u9053\u5747\u91c7\u7528\u524d\u671f\u5f15\u5165\u6216\u6784\u5efa<strong>B<\/strong>\u73af\u7684\u7b56\u7565<sup>,<\/sup>\u3002\u533a\u522b\u4e8e\u5df2\u77e5\u7b56\u7565\uff0c\u4f5c\u8005\u8bbe\u8ba1\u4e86\u4ee56-<em><i>endo-trig<\/i><\/em>\u81ea\u7531\u57fa\u73af\u5316\u4e3a\u5173\u952e\u6b65\u5728\u5408\u6210\u540e\u671f\u6784\u5efa<strong>B<\/strong>\u73af\u7684\u7b56\u7565\u3002\u7531\u4e8e\u4ee5\u7c7b\u4f3c\u8f6c\u5316\u6784\u5efa6\u5143\u6865\u73af\u7684\u4f8b\u5b50\u8f83\u5c11\uff0c\u800c\u4ee5\u5176\u7ade\u4e89\u53cd\u5e945<em><i>-exo-trig<\/i><\/em>\u4e3a\u4ea7\u7269\u7684\u62a5\u9053\u5c45\u591a\uff0c\u4f7f\u5f97\u8fd9\u4e00\u7b56\u7565\u5177\u6709\u8f83\u9ad8\u98ce\u9669\u3002<\/p>\n<p style=\"text-align: justify;\">\u4f5c\u8005\u9996\u5148\u501f\u52a9\u4f20\u7edfDFT\u8ba1\u7b97\u65b9\u6cd5\u5206\u6790\u53cd\u5e94\u8fc7\u6e21\u6001\u80fd\u5792\uff0c\u0394\u0394G<sup>\u2021<\/sup>\u8ba1\u7b97\u7ed3\u679c\u8868\u660e\u5176\u7ade\u4e89\u53cd\u5e945-exo\u73af\u5316\u5728\u5316\u5b66\u52a8\u529b\u5b66\u4e0a\u66f4\u6613\u53d1\u751f\uff1b6-endo\u73af\u5316\u4f5c\u4e3a\u70ed\u529b\u5b66\u7a33\u5b9a\u4ea7\u7269\uff0c\u4f5c\u8005\u5206\u6790\u4e86120\u4e2a\u5df2\u77e56-<em><i>endo-tig<\/i><\/em>\u53cd\u5e94\u7684\u80fd\u91cf\u53d8\u5316\uff08<u>\u0394<\/u>G<sub>rxn<\/sub>\uff09\u4e0e\u4ea7\u7387\u4e4b\u95f4\u7684\u5173\u7cfb\uff0c\u53d1\u73b0\u4e24\u8005\u5e76\u65e0\u76f8\u5173\u6027\u3002\u56e0\u6b64\uff0c\u4f5c\u8005\u8bbe\u60f3\u901a\u8fc7\u8bad\u7ec3\u673a\u5668\u5b66\u4e60\u6a21\u578b\u8fdb\u884c\u591a\u53c2\u6570\u7684\u5206\u6790\uff0c\u4ee5\u5b9e\u73b0\u5bf9\u81ea\u7531\u57fa\u73af\u5316\u53cd\u5e94\u4ea7\u7387\u7684\u9884\u6d4b\u3002<\/p>\n<p style=\"text-align: justify;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-45207 size-full\" src=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/80df08ba7d84ba23e7591e5a9d3889c8.png\" alt=\"\" width=\"1182\" height=\"1307\" srcset=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/80df08ba7d84ba23e7591e5a9d3889c8.png 1182w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/80df08ba7d84ba23e7591e5a9d3889c8-271x300.png 271w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/80df08ba7d84ba23e7591e5a9d3889c8-680x752.png 680w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/80df08ba7d84ba23e7591e5a9d3889c8-768x849.png 768w\" sizes=\"(max-width: 1182px) 100vw, 1182px\" \/><\/p>\n<p style=\"text-align: justify;\">\u6309\u7167\u56fe1b\u6240\u793a\u7684\u6d41\u7a0b\u56fe\uff0c\u4f5c\u8005\u4ee5Reaxys\u6570\u636e\u5e93\u4e2d\u6536\u5f55\u7684\u81ea\u7531\u57fa\u53cd\u5e94\u4e3a\u7814\u7a76\u6837\u672c\uff0c\u7ecf\u5206\u7c7b\u548c\u7b5b\u9009\u3001\u5feb\u901fDFT\u8ba1\u7b97\u5e76\u63d0\u53d6\u7269\u5316\u53c2\u6570\uff1b\u5e76\u7ecf\u6570\u636e\u9884\u5904\u7406\u3001\u6a21\u578b\u8bad\u7ec3\u4e0e\u9a8c\u8bc1\u7b49\u8fc7\u7a0b\uff0c\u6700\u7ec8\u4ee5\u795e\u7ecf\u7f51\u7edc\u6a21\u578b\uff08NNET\uff09\u5b9e\u73b0\u5bf96-<em><i>endo-trig<\/i><\/em>\u81ea\u7531\u57fa\u73af\u5316\u6700\u4f73\u53cd\u5e94\u4ea7\u7387\u7684\u9884\u6d4b\uff08R<sup>2<\/sup><sub>\u00a0<\/sub>= 0.82\uff0cMAE = 12%\uff09\u3002\u968f\u540e\u4ee5Y\u968f\u673a\u5316\u6d4b\u8bd5\u3001\u968f\u673a\u6570\u6d4b\u8bd5\u7b49\u65b9\u5f0f\u8fdb\u4e00\u6b65\u68c0\u9a8c\u6a21\u578b\uff0c\u5e76\u4ee5\u5916\u63a8\u6cd5\u5bf9\u65b0\u5e95\u7269\u7c7b\u578b\u7684\u81ea\u7531\u57fa\u53cd\u5e94\u8fdb\u884c\u9884\u6d4b\uff08MAE\u00a0=\u00a015.7%\uff09\u3002<\/p>\n<p style=\"text-align: justify;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-45208 size-full\" src=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/167b77ce3ab64b1586ec39fa2920f68a.png\" alt=\"\" width=\"1228\" height=\"977\" srcset=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/167b77ce3ab64b1586ec39fa2920f68a.png 1228w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/167b77ce3ab64b1586ec39fa2920f68a-300x239.png 300w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/167b77ce3ab64b1586ec39fa2920f68a-680x541.png 680w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/167b77ce3ab64b1586ec39fa2920f68a-768x611.png 768w\" sizes=\"(max-width: 1228px) 100vw, 1228px\" \/><\/p>\n<p style=\"text-align: justify;\">\u968f\u540e\uff0c\u7533\u8bf7\u4eba\u5229\u7528\u8bad\u7ec3\u597d\u7684\u795e\u7ecf\u7f51\u7edcNNET\u6a21\u578b\u8bc4\u4f30\u4e0d\u540c\u9006\u5408\u6210\u5207\u65ad\u65b9\u5f0f\uff08<strong>7-<\/strong><strong>9<\/strong>\uff09\uff0c\u8bc1\u660e\u4ee5\u524d\u4f53<strong>8<\/strong>\u76846-<em><i>endo<\/i><\/em><em><i>-tig<\/i><\/em>\u81ea\u7531\u57fa\u73af\u5316\u53cd\u5e94\u5177\u6709\u8f83\u9ad8\u53ef\u884c\u6027\uff08\u9884\u6d4b\u4ea7\u738746%\uff09\uff1b\u5e76\u901a\u8fc7\u5bf9100\u4e2a\u6f5c\u5728\u5e95\u7269\u7ed3\u6784\u8fdb\u884c\u865a\u62df\u7b5b\u9009\uff0c\u4e3a\u8be5\u5bb6\u65cf\u5206\u5b50\u7684\u591a\u6837\u6027\u5408\u6210\u6311\u9009\u4e86\u76f8\u5e94\u5e95\u7269\u7ed3\u6784\uff08<strong>10<\/strong>&#8211;<strong>14<\/strong>\uff09\u3002\u5728\u6a21\u578b\u6307\u5bfc\u4e0b\uff0c\u4f5c\u8005\u4ece\u5546\u4e1a\u53ef\u5f97\u7684\u539f\u6599<strong>15<\/strong>\u51fa\u53d1\uff0c\u7ecf5\u6b65\u8f6c\u5316\u5b9e\u73b0\u4e86clovan-2,9-dione\u7684\u5168\u5408\u6210\uff1b\u5176\u4e2d6-<em><i>endo<\/i><\/em><em><i>-tig<\/i><\/em>\u81ea\u7531\u57fa\u73af\u5316\u5b9e\u9a8c\u4ea7\u738745%\uff086-<em><i>endo<\/i><\/em>:5-<em><i>exo<\/i><\/em>\u00a0= 1:1\uff09\u4e0e\u6a21\u578b\u9884\u6d4b\u768446%\u76f8\u4e00\u81f4\u3002<\/p>\n<p style=\"text-align: justify;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-45209 size-full\" src=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/9fc99c7f7fbe6df122cb6de87575c3d1.png\" alt=\"\" width=\"1225\" height=\"1076\" srcset=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/9fc99c7f7fbe6df122cb6de87575c3d1.png 1225w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/9fc99c7f7fbe6df122cb6de87575c3d1-300x264.png 300w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/9fc99c7f7fbe6df122cb6de87575c3d1-680x597.png 680w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/9fc99c7f7fbe6df122cb6de87575c3d1-768x675.png 768w\" sizes=\"(max-width: 1225px) 100vw, 1225px\" \/><\/p>\n<p style=\"text-align: justify;\">\u6b64\u5916\uff0c\u5728\u6a21\u578b\u6307\u5bfc\u4e0b\uff0c\u4f5c\u8005\u901a\u8fc7\u5bf9\u4e2d\u95f4\u4f53<strong>17<\/strong>\u8fdb\u884c\u7ed3\u6784\u4fee\u9970\u5f97\u5230\u53e6\u4e00\u81ea\u7531\u57fa\u53cd\u5e94\u524d\u4f53<strong>1<\/strong><strong>0<\/strong><strong>\uff08<\/strong>\u7852\u5316\u7269<strong>2<\/strong><strong>3<\/strong>\uff09\uff0c\u5e76\u4ee538% \u7684\u6536\u7387\u987a\u5229\u5b9e\u73b06-<em><i>endo<\/i><\/em>\u81ea\u7531\u57fa\u73af\u5316\uff0c\u8fdb\u800c\u5206\u522b\u5b9e\u73b0\u5929\u7136\u4ea7\u7269canangaterpene II (<strong>2<\/strong>)\u548crumphellclovane A (<strong>26<\/strong>)\u76848\u6b65\u9996\u6b21\u5168\u5408\u6210\uff0c\u5e76\u7ed3\u5408NMR\u8ba1\u7b97\u4fee\u6b63\u4e86canangaterpene II\uff08<strong>2<\/strong>\uff09\u7684\u7acb\u4f53\u7ed3\u6784\u3002\u6b64\u5916\uff0c\u4f5c\u8005\u8fd8\u9009\u53d6\u4e86\u53e6\u59165\u4e2a\u4e0d\u540c\u7c7b\u578b\u7684\u53cd\u5e94\u524d\u4f53\uff08<strong>11-12<\/strong>\uff0c<strong>27-29<\/strong>\uff09\u505a\u4e3a\u5b9e\u9a8c\u9a8c\u8bc1\uff0c\u9a8c\u8bc1\u4e0d\u540c\u53d6\u4ee3\u57fa\u5bf9\u81ea\u7531\u57fa\u53cd\u5e94\u4ea7\u7387\u7684\u5f71\u54cd\uff1b\u5b83\u4eec\u7684\u5b9e\u9a8c\u4ea7\u7387\u5747\u4e0e\u6a21\u578b\u9884\u6d4b\u4ea7\u7387\u76f8\u4e00\u81f4\uff08MAE=6.3%\uff09\uff0c\u8bc1\u660e\u4e86NNET\u6a21\u578b\u9884\u6d4b\u7684\u51c6\u786e\u6027\u548c\u53ef\u9760\u6027\uff1b\u901a\u8fc7\u5bf9\u6bd4\u524d\u4f53<strong>27<\/strong>\u4e0e<strong>8<\/strong>\u7684\u9884\u6d4b\u4ea7\u7387\uff0824% vs 46%\uff09\u53ef\u4ee5\u770b\u51fa\u6a21\u578b\u5bf9\u5316\u5408\u7269\u7ed3\u6784\u7684\u5177\u6709\u8f83\u9ad8\u654f\u611f\u6027\u3002<\/p>\n<h4 style=\"text-align: justify;\"><strong>\u603b\u7ed3<\/strong><\/h4>\n<p style=\"text-align: justify;\">\u8036\u9c81\u5927\u5b66Newhouse\u56e2\u961f\u8bb2\u8ff0\u4e86\u4ee5\u6587\u732e\u6570\u636e\uff08Reaxys\u53caSciFinder\uff09\u8bad\u7ec3\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u9884\u6d4b6-<em><i>endo-trig<\/i><\/em>\u81ea\u7531\u57fa\u73af\u5316\u53cd\u5e94\u4ea7\u7387\uff0c\u8fdb\u800c\u8f85\u52a9\u5b9e\u73b0\u4e09\u4e2aClovane\u500d\u534a\u841c\u7684\u5168\u5408\u6210\uff0c\u8868\u660e\u201c\u4eba\u673a\u4e92\u8865\u201d\u7b56\u7565\u5728\u590d\u6742\u5c0f\u5206\u5b50\u5408\u6210\u4e2d\u7684\u4f18\u52bf\u3002\u8be5\u5de5\u4f5c\u662f\u5728<strong>Tim Newhouse<\/strong>\u6559\u6388\u6307\u5bfc\u4e0b\uff0c\u7531<strong>\u5f20\u9e4f\u9e4f\u535a\u58eb<\/strong>\u53ca\u7814\u7a76\u751f<strong>Jungmin Eun<\/strong>\u7b49\u4eba\u5408\u4f5c\u5b8c\u6210\uff0c\u4e3a\u5176\u4ed6\u7c7b\u578b\u9884\u6d4b\u6a21\u578b\u7684\u5f00\u53d1\u548c\u5e94\u7528\u63d0\u4f9b\u4e86\u501f\u9274\u6d41\u7a0b\u3002<\/p>\n<p style=\"text-align: right;\">(<strong>\u672c\u6587\u7531<\/strong><strong>Tim Newhouse<\/strong><strong>\u6559\u6388\u8bfe\u9898\u7ec4\u4f9b\u7a3f<\/strong>)<\/p>\n<h4 style=\"text-align: justify;\"><strong>\u53c2\u8003\u6587\u732e\uff1a<\/strong><\/h4>\n<ul style=\"text-align: justify;\">\n<li>\u00a0Mikulak-Klucznik, B. et al. Computational planning of the synthesis of complex natural products. <em><i>Nature <\/i><\/em><strong><b>588<\/b><\/strong><strong><b>,<\/b><\/strong>\u00a083\u201388 (2020).<\/li>\n<li>\u00a0Bideau, F. L. et al. Tricyclic sesquiterpenes from marine origin. <em><i>Chem. Rev.<\/i><\/em>\u00a0<strong><b>117<\/b><\/strong>, 6110\u20136159 (2017).<\/li>\n<li><sup>\u00a0<\/sup>Liu, G., Zhang, Z., Fu, S. &amp; Liu, B. Asymmetric total synthesis of rumphellclovane E. <em><i>Org. Lett.<\/i><\/em>\u00a0<strong><b>23<\/b><\/strong>, 290\u2013295 (2021)<\/li>\n<li><sup>\u00a0<\/sup>Zhou, Y., Qin, J.-L., Xu, W., Yu, Z.-X., Total Synthesis of Clovan-2,9-dione via [3 + 2 + 1] Cycloaddition and Hydroformylation\/Aldol Reaction. <em><i>Org. Lett. <\/i><\/em><strong><em><b><i>24<\/i><\/b><\/em><\/strong><em><i>, <\/i><\/em>5902\u20135906 (2022<em><i>)<\/i><\/em><\/li>\n<\/ul>\n<h4 style=\"text-align: justify;\"><strong><b>\u76f8\u5173\u94fe\u63a5\uff1a<\/b><\/strong><\/h4>\n<p style=\"text-align: justify;\"><a href=\"\/\/www.gsbet888.com\/chemists\/2019\/06\/timothy-r-newhouse.html\"><u>\u4e16\u754c\u8457\u540d\u5316\u5b66\u5bb6-<\/u><u>Timothy R. Newhouse<\/u><\/a><\/p>\n<p style=\"text-align: justify;\"><u>Timothy R. Newhouse\u6559\u6388\u8bfe\u9898\u7ec4\u4e3b\u9875<\/u><u>\uff1a<\/u><a href=\"https:\/\/campuspress.yale.edu\/newhousegroup\/tim-newhouse\/\"><u>https:\/\/campuspress.yale.edu\/newhousegroup\/tim-newhouse\/<\/u><\/a><\/p>\n<p style=\"text-align: justify;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-45210 size-full\" src=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/1680007882216.png\" alt=\"\" width=\"1248\" height=\"891\" srcset=\"https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/1680007882216.png 1248w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/1680007882216-300x214.png 300w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/1680007882216-680x485.png 680w, https:\/\/assets.www.gsbet888.com\/uploads\/2023\/03\/1680007882216-768x548.png 768w\" sizes=\"(max-width: 1248px) 100vw, 1248px\" \/><\/p>\n<p style=\"text-align: justify;\">\n<p style=\"text-align: justify;\">\u672c\u6587\u7248\u6743\u5c5e\u4e8e\u00a0Chem-Station\u5316\u5b66\u7a7a\u95f4\uff0c \u6b22\u8fce\u70b9\u51fb\u6309\u94ae\u5206\u4eab\uff0c\u672a\u7ecf\u8bb8\u53ef\uff0c\u8c22\u7edd\u8f6c\u8f7d<\/p>\n<p style=\"text-align: justify;\">\n","protected":false},"excerpt":{"rendered":"\u4f5c\u8005\uff1a\u897f\u98ce \u5bfc\u8bfb\uff1a \u8fd1\u65e5\uff0c\u8036\u9c81\u5927\u5b66Newhouse\u8bfe\u9898\u7ec4\u5728Nature\u00a0Synthesis\u4e0a\u62a5\u9053\u4e86\u4ee5\u795e\u7ecf\u7f51\u7edcNNET\u6a21\u578b\u9884\u6d4b\u5173\u952e\u53cd\u5e94\u4ea7\u7387\uff0c\u8f85\u52a9\u5b9e\u73b0\u4e09\u4e2aClovane\u5929\u7136\u4ea7\u7269\u7684\u9ad8\u6548\u5168\u5408\u6210\uff0c\u4e3a\u673a\u5668\u5b66\u4e60\u6a21\u578b\u5728\u590d\u6742\u5c0f\u5206\u5b50\u5408\u6210\u4e2d\u7684\u5e94\u7528\u63d0\u4f9b\u4e86\u8303\u4f8b\u3002 \u201cA neural network model informs the total synthesis of clovane sesquiterpenoids Pengpeng Zhang#, Jungmin Eun#, Masha Elkin, Yizhou Zhao, Rachel L. Cantrell &amp; Timothy R. Newhouse* Nat. Synth.,\u00a02023. DOI: 10.1038\/s44160-023-00271-0\u201d \u6b63\u6587\uff1a \u9ad8\u6548\u5408\u6210\u590d\u6742\u5c0f\u5206\u5b50\uff0c\u5982\u6d3b\u6027\u5929\u7136\u4ea7\u7269\uff0c\u901a\u5e38\u6d89\u53ca\u8be6\u7ec6\u7684\u9006\u5408\u6210\u5206\u6790\u548c\u5bf9\u63a8\u6d4b\u6027\u5408\u6210\u8def\u7ebf\u7684\u5b9e\u9a8c\u9a8c\u8bc1\u3002\u800c\u5bf9\u4e8e\u9ad8\u98ce\u9669\u7b56\u7565\u7684\u5b9e\u9a8c\u9a8c\u8bc1\u901a\u5e38\u9700\u8981\u8017\u8d39\u5927\u91cf\u7684\u65f6\u95f4\u548c\u8d44\u6e90\uff0c\u7279\u522b\u662f\u5f53\u5173\u952e\u53cd\u5e94\u5904\u4e8e\u5408\u6210\u540e\u671f\u65f6\uff0c\u5c06\u4e3a\u5408\u6210\u5e26\u6765\u6781\u5927\u7684\u98ce\u9669\u3002\u968f\u7740\u5316\u5b66\u4fe1\u606f\u5b66\u548c\u4eba\u5de5\u667a\u80fd\u9886\u57df\u7684\u98de\u901f\u53d1\u5c55\uff0c\u8ba1\u7b97\u673a\u8f85\u52a9\u7684\u5408\u6210\u8def\u7ebf\u8bbe\u8ba1\u6280\u672f\u4e0d\u65ad\u6d8c\u73b0\uff0c\u7136\u800c\u5b83\u4eec\u7684\u5b9e\u9645\u5e94\u7528\u4ecd\u5b58\u5728\u4e00\u5b9a\u5c40\u9650\u6027\u3002\u4e0d\u540c\u4e8e\u7531\u8ba1\u7b97\u673a\u8bbe\u8ba1\u8def\u7ebf\u7684Synthia \u53caReaxys\u7b49\u5546\u4e1a\u5316\u5e73\u53f0\uff0c\u8036\u9c81\u5927\u5b66\u7684Newhouse\u8bfe\u9898\u7ec4\u63d0\u51fa\u4e86\u5c06\u4eba\u8111\u7684\u521b\u9020\u6027\u601d\u7ef4\u4e0e\u8ba1\u7b97\u673a\u5f3a\u5927\u7684\u865a\u62df\u5206\u6790\u80fd\u529b\u76f8\u7ed3\u5408\u7684\u7b56\u7565\uff0c\u5373\u9996\u5148\u7531\u7814\u7a76\u4eba\u5458\u5bf9\u76ee\u6807\u5206\u5b50\u7684\u9006\u5408\u6210\u63d0\u51fa\u521b\u65b0\u6027\u5173\u952e\u6b65\uff0c\u968f\u540e\u901a\u8fc7\u8bad\u7ec3\u673a\u5668\u5b66\u4e60\u6a21\u578b\u9884\u6d4b\u6240\u8bbe\u8ba1\u5173\u952e\u6b65\u7684\u53ef\u884c\u6027\uff0c\u5e76\u901a\u8fc7\u865a\u62df\u7b5b\u9009\u6700\u4f18\u5e95\u7269\u7ed3\u6784\uff0c\u4ee5\u5b9e\u73b0\u76ee\u6807\u5206\u5b50\u7684\u9ad8\u6548\u5168\u5408\u6210\u548c\u591a\u6837\u6027\u5408\u6210\u3002\u8be5\u5de5\u4f5c\u4ee5\u201cA neural network model informs the total synthesis of clovane sesquiterpenoids\u201d\u4e3a\u9898\uff0c\u4e8e2023-3-20\u53d1\u8868\u4e8eNature\u00a0Synthesis\uff08DOI\uff1a10.1038\/s44160-023-00271-0\uff09\u3002 Clovane\u500d\u534a\u841c\u5e7f\u6cdb\u5b58\u5728\u4e8e\u5404\u79cd\u9646\u5730\u548c\u6d77\u6d0b\u751f\u7269\u4e2d\uff0c\u5177\u6709\u591a\u6837\u7684\u751f\u7269\u6d3b\u6027\u3002\u5176\u7ed3\u6784\u4e0a\u5177\u6709\u72ec\u7279\u7684\u00a0[3.3.1] \u6865\u73af\u5e76\u4e94\u5143\u73af\u9aa8\u67b6\uff08A-B-C\uff09\u53ca\u4e09\u4e2a\u5168\u78b3\u5b63\u78b3\u4e2d\u5fc3\u3002\u5982\u4f55\u9ad8\u6548\u6784\u5efa\u542b\u53cc\u5b63\u78b3\u4e2d\u5fc3\u7684B\u73af\u662f\u5176\u5408\u6210\u7684\u6700\u5927\u96be\u70b9\uff0c\u5df2\u77e5\u8d85\u8fc7\u5341\u4f59\u7bc7\u62a5\u9053\u5747\u91c7\u7528\u524d\u671f\u5f15\u5165\u6216\u6784\u5efaB\u73af\u7684\u7b56\u7565,\u3002\u533a\u522b\u4e8e\u5df2\u77e5\u7b56\u7565\uff0c\u4f5c\u8005\u8bbe\u8ba1\u4e86\u4ee56-endo-trig\u81ea\u7531\u57fa\u73af\u5316\u4e3a\u5173\u952e\u6b65\u5728\u5408\u6210\u540e\u671f\u6784\u5efaB\u73af\u7684\u7b56\u7565\u3002\u7531\u4e8e\u4ee5\u7c7b\u4f3c\u8f6c\u5316\u6784\u5efa6\u5143\u6865\u73af\u7684\u4f8b\u5b50\u8f83\u5c11\uff0c\u800c\u4ee5\u5176\u7ade\u4e89\u53cd\u5e945-exo-trig\u4e3a\u4ea7\u7269\u7684\u62a5\u9053\u5c45\u591a\uff0c\u4f7f\u5f97\u8fd9\u4e00\u7b56\u7565\u5177\u6709\u8f83\u9ad8\u98ce\u9669\u3002 \u4f5c\u8005\u9996\u5148\u501f\u52a9\u4f20\u7edfDFT\u8ba1\u7b97\u65b9\u6cd5\u5206\u6790\u53cd\u5e94\u8fc7\u6e21\u6001\u80fd\u5792\uff0c\u0394\u0394G\u2021\u8ba1\u7b97\u7ed3\u679c\u8868\u660e\u5176\u7ade\u4e89\u53cd\u5e945-exo\u73af\u5316\u5728\u5316\u5b66\u52a8\u529b\u5b66\u4e0a\u66f4\u6613\u53d1\u751f\uff1b6-endo\u73af\u5316\u4f5c\u4e3a\u70ed\u529b\u5b66\u7a33\u5b9a\u4ea7\u7269\uff0c\u4f5c\u8005\u5206\u6790\u4e86120\u4e2a\u5df2\u77e56-endo-tig\u53cd\u5e94\u7684\u80fd\u91cf\u53d8\u5316\uff08\u0394Grxn\uff09\u4e0e\u4ea7\u7387\u4e4b\u95f4\u7684\u5173\u7cfb\uff0c\u53d1\u73b0\u4e24\u8005\u5e76\u65e0\u76f8\u5173\u6027\u3002\u56e0\u6b64\uff0c\u4f5c\u8005\u8bbe\u60f3\u901a\u8fc7\u8bad\u7ec3\u673a\u5668\u5b66\u4e60\u6a21\u578b\u8fdb\u884c\u591a\u53c2\u6570\u7684\u5206\u6790\uff0c\u4ee5\u5b9e\u73b0\u5bf9\u81ea\u7531\u57fa\u73af\u5316\u53cd\u5e94\u4ea7\u7387\u7684\u9884\u6d4b\u3002 \u6309\u7167\u56fe1b\u6240\u793a\u7684\u6d41\u7a0b\u56fe\uff0c\u4f5c\u8005\u4ee5Reaxys\u6570\u636e\u5e93\u4e2d\u6536\u5f55\u7684\u81ea\u7531\u57fa\u53cd\u5e94\u4e3a\u7814\u7a76\u6837\u672c\uff0c\u7ecf\u5206\u7c7b\u548c\u7b5b\u9009\u3001\u5feb\u901fDFT\u8ba1\u7b97\u5e76\u63d0\u53d6\u7269\u5316\u53c2\u6570\uff1b\u5e76\u7ecf\u6570\u636e\u9884\u5904\u7406\u3001\u6a21\u578b\u8bad\u7ec3\u4e0e\u9a8c\u8bc1\u7b49\u8fc7\u7a0b\uff0c\u6700\u7ec8\u4ee5\u795e\u7ecf\u7f51\u7edc\u6a21\u578b\uff08NNET\uff09\u5b9e\u73b0\u5bf96-endo-trig\u81ea\u7531\u57fa\u73af\u5316\u6700\u4f73\u53cd\u5e94\u4ea7\u7387\u7684\u9884\u6d4b\uff08R2\u00a0= 0.82\uff0cMAE = 12%\uff09\u3002\u968f\u540e\u4ee5Y\u968f\u673a\u5316\u6d4b\u8bd5\u3001\u968f\u673a\u6570\u6d4b\u8bd5\u7b49\u65b9\u5f0f\u8fdb\u4e00\u6b65\u68c0\u9a8c\u6a21\u578b\uff0c\u5e76\u4ee5\u5916\u63a8\u6cd5\u5bf9\u65b0\u5e95\u7269\u7c7b\u578b\u7684\u81ea\u7531\u57fa\u53cd\u5e94\u8fdb\u884c\u9884\u6d4b\uff08MAE\u00a0=\u00a015.7%\uff09\u3002 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Computational planning of the synthesis of complex natural products. Nature 588,\u00a083\u201388 (2020). \u00a0Bideau, F. L. et al. Tricyclic sesquiterpenes from marine origin. Chem. Rev.\u00a0117, 6110\u20136159 (2017). \u00a0Liu, G., Zhang, Z., Fu, S. &amp; Liu, B. 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