3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-1.0368 -0.3176 1.6548 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 -1.5067 0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 -3.6899 0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6568 0.1520 1.6213 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 -0.5376 -2.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4621 -0.1532 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2466 -0.5240 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1171 -0.4131 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 -0.7732 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 0.2523 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5441 -0.0793 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 0.0318 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5344 -0.1452 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 0.2730 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 1.6259 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5158 -2.0636 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 0.3205 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9642 2.5594 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 -0.0173 -2.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 0.7746 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 2.1341 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 -2.5006 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0297 0.5803 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6524 4.0173 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7803 0.4212 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 1.9852 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7838 -2.8674 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1172 0.7643 -3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4354 -1.0013 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7638 0.1516 -3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6159 0.4397 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 -0.4596 -2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 -0.7204 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1063 2.8525 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7674 -0.2022 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8413 0.5919 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4504 1.5517 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4787 4.3243 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7604 4.2504 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 4.6167 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 22 2 0 0 0 0
4 11 1 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 22 1 0 0 0 0
16 27 1 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
21 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-6-methylchromen-2-one
4.2 InChl
InChI=1S/C19H16N2O2S/c1-9-4-5-14-12(6-9)13(8-15(22)23-14)18-17(20)16-10(2)7-11(3)21-19(16)24-18/h4-8H,20H2,1-3H3
4.3 InChlKey
MALLXAJKUBNNPN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)OC(=O)C=C2C3=C(C4=C(S3)N=C(C=C4C)C)N
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
