HRID177076

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID10868

Dicyclohexylcarbodiimide

C13H22N2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3cnc(Nc4cccnc4)s3)CSC12

HCID13960531

未命名化合物

结构：CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1

HCID53445344

{[(1-tert-Butoxy-2-methyl-1-oxopropan-2-yl)oxy]imino}{2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl}acetic acid

C32H33N3O5S

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3cnc(Nc4cccnc4)s3)CSC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1

HCID53804940

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-afca85fe4cd4447796e426ec94e52aa4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:64]([c:65]1[cH:66][cH:67][cH:68][cH:69][cH:70]1)([c:71]1[cH:72][cH:73][cH:74][cH:75][cH:76]1)([c:77]1[cH:78][cH:79][cH:80][cH:81][cH:82]1)[NH:83][c:84]1[s:85][cH:86][c:87]([C:89]([C:90](=[O:91])[OH:92])=[N:93][O:94][C:95]([CH3:96])([CH3:97])[C:98](=[O:99])[O:100][C:101]([CH3:102])([CH3:103])[CH3:104])[n:88]1.[CH3:105][N:106]([CH3:107])[CH:108]=[O:109].[CH3:110][C:111](=[O:112])[OH:113].[CH:11]1([N:12]=[C:13]=[N:14][CH:15]2[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]2)[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]1.[NH2:26][CH:27]1[CH:28]2[S:29][CH2:30][C:31]([c:52]3[cH:53][n:54][c:55]([NH:57][c:58]4[cH:59][n:60][cH:61][cH:62][cH:63]4)[s:56]3)=[C:32]([C:36](=[O:37])[O:38][CH:39]([c:40]3[cH:41][cH:42][cH:43][cH:44][cH:45]3)[c:46]3[cH:47][cH:48][cH:49][cH:50][cH:51]3)[N:33]2[C:34]1=[O:35].[OH:1][n:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[n:9][n:10]1>>[NH:26]([CH:27]1[CH:28]2[S:29][CH2:30][C:31]([c:52]3[cH:53][n:54][c:55]([NH:57][c:58]4[cH:59][n:60][cH:61][cH:62][cH:63]4)[s:56]3)=[C:32]([C:36](=[O:37])[O:38][CH:39]([c:40]3[cH:41][cH:42][cH:43][cH:44][cH:45]3)[c:46]3[cH:47][cH:48][cH:49][cH:50][cH:51]3)[N:33]2[C:34]1=[O:35])[C:90]([C:89]([c:87]1[cH:86][s:85][c:84]([NH:83][C:64]([c:65]2[cH:66][cH:67][cH:68][cH:69][cH:70]2)([c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)[c:77]2[cH:78][cH:79][cH:80][cH:81][cH:82]2)[n:88]1)=[N:93][O:94][C:95]([CH3:96])([CH3:97])[C:98](=[O:99])[O:100][C:101]([CH3:102])([CH3:103])[CH3:104])=[O:91]