HRID88856

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

2 次

HCID8028

Tetrahydrofuran

C4H8O

HCID9005

Trimethoxymethane

C4H10O3

HCID91563

2-Methoxyacetaldehyde

C3H6O2

HCID498716

未命名化合物

结构：Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccncc5)CCNCC4)c3F)s2)c1

HCID59321425

未命名化合物

PRODUCTS

生成物

结构：COCCN1CCC(CNC(=O)c2nccc(Sc3cnc(Nc4cc(C)ccn4)s3)c2F)(c2ccncc2)CC1

HCID59321432

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3aa8bd117ba4486597b1105e5fa9166f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:55]([BH3-:56])#[N:57].[CH2:66]1[O:67][CH2:68][CH2:69][CH2:70]1.[CH3:38][O:39][CH2:40][CH:41]=[O:42].[CH3:48][O:49][CH:50]([O:51][CH3:52])[O:53][CH3:54].[CH3:64][OH:65].[F:1][c:2]1[c:3]([C:22](=[O:23])[NH:24][CH2:25][C:26]2([c:32]3[cH:33][cH:34][n:35][cH:36][cH:37]3)[CH2:27][CH2:28][NH:29][CH2:30][CH2:31]2)[n:4][cH:5][cH:6][c:7]1[S:8][c:9]1[cH:10][n:11][c:12]([NH:14][c:15]2[n:16][cH:17][cH:18][c:19]([CH3:21])[cH:20]2)[s:13]1.[K+:47].[Na+:58].[Na+:63].[O-:43][C:44]([CH3:45])=[O:46].[O-:59][C:60]([OH:61])=[O:62]>>[F:1][c:2]1[c:3]([C:22](=[O:23])[NH:24][CH2:25][C:26]2([c:32]3[cH:33][cH:34][n:35][cH:36][cH:37]3)[CH2:27][CH2:28][N:29]([CH2:41][CH2:40][O:39][CH3:38])[CH2:30][CH2:31]2)[n:4][cH:5][cH:6][c:7]1[S:8][c:9]1[cH:10][n:11][c:12]([NH:14][c:15]2[n:16][cH:17][cH:18][c:19]([CH3:21])[cH:20]2)[s:13]1