3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-2.0049 -3.7791 0.3353 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 -1.0748 -2.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 -1.2141 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 -0.6182 1.8020 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 -2.6094 -0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3184 1.2414 1.2275 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1292 0.0945 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7468 0.1343 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 -0.9538 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1841 1.1578 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3854 0.3179 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 -2.3951 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 -1.3968 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9272 -1.4116 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 -1.5275 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1009 0.9974 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1329 1.3287 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 1.9733 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2662 -2.6878 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0629 1.9728 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1114 2.3152 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 2.9598 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6202 2.0443 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1408 3.1308 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 0.1830 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3222 0.3230 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 -2.1934 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 -0.5894 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 -0.7188 2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 0.9212 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 0.7004 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 1.8504 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1838 -3.0262 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3693 2.6629 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8501 2.4484 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 3.5944 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3716 2.7991 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 3.8988 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 15 2 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 12 2 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
6 23 2 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
14 28 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 24 2 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-benzyl-1,3-thiazol-2-ylidene)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C18H14N4OS/c23-17(15-11-20-16-14(15)7-4-8-19-16)21-18-22(9-10-24-18)12-13-5-2-1-3-6-13/h1-11H,12H2,(H,19,20)
4.3 InChlKey
VTXBMVZVPUSAJF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C=CSC2=NC(=O)C3=CNC4=C3C=CC=N4
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
