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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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Sodium Ion → 4-[7,7-difluoro-9-(4-methoxy-benzyl)-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino]-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide

HRID 1572368
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HRID 1572368 반응식
[CH:66]([OH:67])([CH3:68])[CH3:69].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:25]1)[N:7]([CH2:16][c:17]1[cH:18][cH:19][c:20]([O:23][CH3:24])[cH:21][cH:22]1)[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12].[Cl:63][CH2:64][Cl:65].[NH2:26][c:27]1[c:28]([O:43][CH3:44])[cH:29][c:30]([C:31](=[O:32])[NH:33][CH:34]2[CH2:35][CH2:36][N:37]([CH3:40])[CH2:38][CH2:39]2)[cH:41][cH:42]1.[Na+:57].[Na+:58].[O-:59][C:60](=[O:61])[O-:62].[OH2:45].[c:46]1([CH3:47])[cH:48][cH:49][c:50]([S:51]([OH:52])(=[O:53])=[O:54])[cH:55][cH:56]1>>[c:2]1([NH:26][c:27]2[c:28]([O:43][CH3:44])[cH:29][c:30]([C:31](=[O:32])[NH:33][CH:34]3[CH2:35][CH2:36][N:37]([CH3:40])[CH2:38][CH2:39]3)[cH:41][cH:42]2)[n:3][cH:4][c:5]2[c:6]([n:25]1)[N:7]([CH2:16][c:17]1[cH:18][cH:19][c:20]([O:23][CH3:24])[cH:21][cH:22]1)[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12]
참가 물질출처 및 근거반응 노트

참가 물질

9

반응물 8

HCID 923Sodium Ion2회HCID 962WaterHCID 3776IsopropanolHCID 6101p-Toluenesulfonic acidHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 115290634-Amino-3-methoxy-n-(1-methylpiperidin-4-yl)benzamide
HCID 86637523
2-Chloro-7,7-difluoro-9-(4-methoxy-benzyl)-5-methyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

생성물 1

HCID 445467344-[7,7-difluoro-9-(4-methoxy-benzyl)-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino]-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide

출처 및 근거

ORD 기록
ord-1d315b53dc2c4a0b851e1597c0bea35f
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI
10.1039/C8SC04228D

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