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Bicarbonate Ion → 4-(9-cyclopentyl-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 2129417
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인쇄 미리보기

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HRID 2129417 반응식
[C:72](=[O:73])([OH:74])[O-:75].[CH2:54]([N:55]([CH:56]([CH3:57])[CH3:58])[CH:59]([CH3:60])[CH3:61])[CH3:62].[CH3:37][N:38]([C:39]([N:40]([CH3:41])[CH3:42])=[N+:43]1[c:44]2[c:45]([n:46][cH:47][cH:48][cH:49]2)[N+:50]([O-:51])=[N:52]1)[CH3:53].[CH3:77][N:78]([CH3:79])[CH:80]=[O:81].[CH:1]1([N:6]2[c:7]3[c:8]([cH:14][n:15][c:16]([NH:18][c:19]4[c:20]([O:28][CH3:29])[cH:21][c:22]([C:23](=[O:24])[OH:25])[cH:26][cH:27]4)[n:17]3)[NH:9][C:10](=[O:13])[CH2:11][CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[NH2:63][CH:64]1[CH2:65][CH2:66][N:67]([CH3:70])[CH2:68][CH2:69]1.[Na+:76].[OH2:71].[P-:30]([F:31])([F:32])([F:33])([F:34])([F:35])[F:36]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:14][n:15][c:16]([NH:18][c:19]4[c:20]([O:28][CH3:29])[cH:21][c:22]([C:23](=[O:25])[NH:63][CH:64]5[CH2:65][CH2:66][N:67]([CH3:70])[CH2:68][CH2:69]5)[cH:26][cH:27]4)[n:17]3)[NH:9][C:10](=[O:13])[CH2:11][CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1
참가 물질출처 및 근거반응 노트

참가 물질

10

반응물 9

HCID 769Bicarbonate IonHCID 923Sodium IonHCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 27375314-Amino-1-methylpiperidine
HCID 58153995
HCID 58153995, 화합물
HCID 178484291HCID 178484291, 화합물

생성물 1

HCID 468440284-(9-cyclopentyl-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-205e84fd29e14507a4da6838bbb8353b
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI
10.1039/C8SC04228D

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