4-((7,8-Dihydro-8,8-dimethyl-5-(1-pentynyl)naphth-3-yl)ethynyl]benzoic acid → 4-[(5,6-Dihydro-5,5-dimethyl-8-(2-furyl)-2-naphthalenyl)ethynyl]benzoic acid
반응식
[CH3:1][C:2]1([CH3:3])[c:4]2[cH:5][cH:6][c:7]([C:8]#[C:9][c:10]3[cH:11][cH:12][c:13]([C:14]([OH:15])=[O:16])[cH:17][cH:18]3)[cH:19][c:20]2[C:21]([C:22]#[C:23][CH2:24][CH2:25][CH3:26])=[CH:27][CH2:28]1.[CH3:29][C:30]1([CH3:58])[CH2:31][CH:32]=[C:33]([c:53]2[o:54][cH:55][cH:56][cH:57]2)[c:34]2[cH:35][c:36]([C:40]#[C:41][c:42]3[cH:43][cH:44][c:45]([C:46](=[O:47])[O:48][CH2:49][CH3:50])[cH:51][cH:52]3)[cH:37][cH:38][c:39]21>>[CH3:29][C:30]1([CH3:58])[CH2:31][CH:32]=[C:33]([c:53]2[o:54][cH:55][cH:56][cH:57]2)[c:34]2[cH:35][c:36]([C:40]#[C:41][c:42]3[cH:43][cH:44][c:45]([C:46](=[O:47])[OH:48])[cH:51][cH:52]3)[cH:37][cH:38][c:39]21참가 물질
3
출처 및 근거
- ORD 기록
- ord-8ba670494cd9456f89079dcf8cfe2475
- 출처 데이터셋
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
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