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Chloride → [1-[2-(Acetyloxymethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methoxy-3-oxoprop-1-en-2-yl] benzoate

HRID 122170
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HRID 122170 반응식
[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7]([CH3:21])[c:8]([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:9][cH:10][c:11]1[I:12].[C:35]([c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1)(=[O:42])[O:43][C:44](=[CH2:45])[C:46](=[O:47])[O:48][CH3:49].[CH3:27][CH2:28][N:29]([CH2:30][CH3:31])[CH2:32][CH3:33].[CH3:51][CH2:52][CH2:53][CH2:54][N+:55]([CH2:56][CH2:57][CH2:58][CH3:59])([CH2:60][CH2:61][CH2:62][CH3:63])[CH2:64][CH2:65][CH2:66][CH3:67].[Cl-:50].[O:22]1[CH2:23][CH2:24][CH2:25][CH2:26]1.[OH2:34]>>[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7]([CH3:21])[c:8]([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:9][cH:10][c:11]1[CH:45]=[C:44]([O:43][C:35]([c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1)=[O:42])[C:46](=[O:47])[O:48][CH3:49]
참가 물질출처 및 근거반응 노트

참가 물질

8

반응물 7

HCID 312ChlorideHCID 962WaterHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 16028TetrabutylammoniumHCID 641425Methyl 2-(benzoyloxy)-2-propenoateHCID 534147073-(Tert-butoxycarbonylamino)-6-iodo-2-methylbenzyl acetate

생성물 1

HCID 67317651[1-[2-(Acetyloxymethyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methoxy-3-oxoprop-1-en-2-yl] benzoate

출처 및 근거

ORD 기록
ord-254c1857b29a4db49c55e760f3e4358e
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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