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Tetrahydrofuran → Saquinavir (Ro 31-8959)

HRID 182445
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HRID 182445 반응식
[CH3:83][CH2:84][O:85][C:86](=[O:87])[CH3:88].[CH:63]1([N:64]=[C:65]=[N:66][CH:67]2[CH2:68][CH2:69][CH2:70][CH2:71][CH2:72]2)[CH2:73][CH2:74][CH2:75][CH2:76][CH2:77]1.[NH2:22][CH:23]([CH:24]([CH2:25][N:26]1[CH2:27][CH:28]2[CH2:29][CH2:30][CH2:31][CH2:32][CH:33]2[CH2:34][CH:35]1[C:36](=[O:37])[NH:38][C:39]([CH3:40])([CH3:41])[CH3:42])[OH:43])[CH2:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[O:78]1[CH2:79][CH2:80][CH2:81][CH2:82]1.[OH:51][n:52]1[c:53](=[O:54])[c:55]2[cH:56][cH:57][cH:58][cH:59][c:60]2[n:61][n:62]1.[n:1]1[c:2]([C:11](=[O:12])[NH:13][CH:14]([CH2:15][C:16]([NH2:17])=[O:18])[C:19](=[O:20])[OH:21])[cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]12>>[n:1]1[c:2]([C:11](=[O:12])[NH:13][CH:14]([CH2:15][C:16]([NH2:17])=[O:18])[C:19](=[O:21])[NH:22][CH:23]([CH:24]([CH2:25][N:26]2[CH2:27][CH:28]3[CH2:29][CH2:30][CH2:31][CH2:32][CH:33]3[CH2:34][CH:35]2[C:36](=[O:37])[NH:38][C:39]([CH3:40])([CH3:41])[CH3:42])[OH:43])[CH2:44][c:45]2[cH:46][cH:47][cH:48][cH:49][cH:50]2)[cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]12
참가 물질출처 및 근거반응 노트

참가 물질

7

반응물 6

HCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 10868DicyclohexylcarbodiimideHCID 730263-hydroxy-1,2,3-benzotriazin-4(3H)-oneHCID 14962803[3S-[2(2S*,3R),3a,4ab,8ab]]-2-(3-Amino-2-hydroxy-4-phenylbutyl)-N-(1,1-dimethylethyl)decahydro-3-IsoquinolinecarboxamideHCID 16784249(2S)-2-[(quinoline-2-carbonyl)-amino]-succinamic acid

생성물 1

HCID 3579812Saquinavir (Ro 31-8959)

출처 및 근거

ORD 기록
ord-10dfa6d8aa0943c2905f5b274acec525
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI
10.1039/C8SC04228D

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