tert-butyl N-(prop-2-yn-1-yl)carbamate → 2-[4-(3-Amino-prop-1-ynyl)-phenylamino]-9-chloro-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one

반응식

[C:12]([O:13][C:14](=[O:15])[NH:18][CH2:19][C:20]#[C:21][c:22]1[cH:23][cH:24][c:25]([NH:28][c:29]2[n:30][cH:31][c:32]3[c:33]([n:45]2)-[c:34]2[c:35]([cH:40][c:41]([Cl:44])[cH:42][cH:43]2)[NH:36][C:37](=[O:39])[CH2:38]3)[cH:26][cH:27]1)([CH3:16])([CH3:17])[CH3:46].[CH2:1]([NH:2][C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C:10]#[CH:11]>>[NH2:18][CH2:19][C:20]#[C:21][c:22]1[cH:23][cH:24][c:25]([NH:28][c:29]2[n:30][cH:31][c:32]3[c:33]([n:45]2)-[c:34]2[c:35]([cH:40][c:41]([Cl:44])[cH:42][cH:43]2)[NH:36][C:37](=[O:39])[CH2:38]3)[cH:26][cH:27]1

참가 물질

반응물 2

HCID 11073648tert-butyl N-(prop-2-yn-1-yl)carbamate

HCID 67198932{3-[4-(9-chloro-6-oxo-6,7-dihydro-5H-benzo[b]pyrimido[4,5-d]azepin-2-ylamino)-phenyl]-prop-2-ynyl}-carbamic acid tert-butyl ester

생성물 1

HCID 598514512-[4-(3-Amino-prop-1-ynyl)-phenylamino]-9-chloro-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one

출처 및 근거

ORD 기록: ord-ff08019c623441c68df68aed550983ab
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D

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