3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-1.7853 -1.3519 0.6541 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0727 1.6004 -1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9719 -0.5116 -1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 1.6449 1.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 -0.6253 1.6908 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2209 -1.7670 -0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0298 2.5096 0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4037 0.5252 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 1.1662 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6152 1.0289 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2886 -0.8580 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 0.2596 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1261 -0.5425 2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 -0.5712 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6067 0.1301 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 0.5082 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5367 0.5476 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3570 -1.2229 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 0.6249 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0501 -0.6584 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 -1.8034 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8954 2.4902 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6406 -1.8537 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9816 0.9219 -2.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4200 -2.1920 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 -1.3889 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 0.3646 2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5546 0.4755 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3800 -1.5469 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 1.5854 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 -2.7320 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8606 2.9969 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 2.9437 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8928 2.6694 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 -2.8017 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7154 3.1889 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 2.9271 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9971 1.2888 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7062 1.1636 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3306 -2.0259 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6511 -2.0789 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0965 -3.2249 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 16 2 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 18 2 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
10 15 2 0 0 0 0
10 22 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 25 1 0 0 0 0
19 30 1 0 0 0 0
20 23 1 0 0 0 0
21 23 2 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C18H17N3O3S/c1-9-5-10(2)21-18-14(9)15(19)16(25-18)17(22)20-7-11-3-4-12-13(6-11)24-8-23-12/h3-6H,7-8,19H2,1-2H3,(H,20,22)
4.3 InChlKey
AZOGCTMOKNTHIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC4=C(C=C3)OCO4)N)C
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
