HRID168833

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8018

2-Methoxyethylamine

C3H9NO

HCID8028

Tetrahydrofuran

C4H8O

HCID9886

Hexafluorophosphate ion

F6P-

HCID28486

Lithium ion

Li+

HCID4641409

(Dimethylamino)-N,N-dimethyl(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methaniminium

C10H15N6O+

结构：COC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1F

HCID67503070

未命名化合物

结构：COc1ccc2c(OCc3nnc4ccc(-c5ccc(C(=O)O)c(F)c5)nn34)ccnc2c1

HCID67503418

未命名化合物

PRODUCTS

生成物

结构：COCCNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1F

HCID25064929

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-480d68669ddc4ae39d5645614307f507
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH2:101]1[O:102][CH2:103][CH2:104][CH2:105]1.[CH3:107][OH:108].[CH3:39][O:40][CH2:41][CH2:42][NH2:43].[ClH:38].[F:1][c:2]1[c:3]([C:4](=[O:5])[O:6][CH3:7])[cH:8][cH:9][c:10](-[c:12]2[cH:13][cH:14][c:15]3[n:16]([n:17]2)[c:18]([CH2:21][O:22][c:23]2[cH:24][cH:25][n:26][c:27]4[cH:28][c:29]([O:33][CH3:34])[cH:30][cH:31][c:32]24)[n:19][n:20]3)[cH:11]1.[F:68][c:69]1[cH:70][c:71](-[c:72]2[cH:73][cH:74][c:75]3[n:76]([c:77]([CH2:78][O:79][c:80]4[c:81]5[c:82]([cH:83][c:84]([O:85][CH3:86])[cH:87][cH:88]5)[n:89][cH:90][cH:91]4)[n:92][n:93]3)[n:94]2)[cH:95][cH:96][c:97]1[C:98]([OH:99])=[O:100].[Li+:37].[O:109]=[CH:110][N:111]([CH3:112])[CH3:113].[OH-:36].[OH2:106].[OH2:35].[P-:44]([F:45])([F:46])([F:47])([F:48])([F:49])[F:50].[n:51]1([O:52][C:53]([N:54]([CH3:55])[CH3:56])=[N+:57]([CH3:58])[CH3:59])[c:60]2[n:61][cH:62][cH:63][cH:64][c:65]2[n:66][n:67]1>>[F:1][c:2]1[c:3]([C:4](=[O:5])[NH:43][CH2:42][CH2:41][O:40][CH3:39])[cH:8][cH:9][c:10](-[c:12]2[cH:13][cH:14][c:15]3[n:16]([n:17]2)[c:18]([CH2:21][O:22][c:23]2[cH:24][cH:25][n:26][c:27]4[cH:28][c:29]([O:33][CH3:34])[cH:30][cH:31][c:32]24)[n:19][n:20]3)[cH:11]1