3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-3.7634 1.2085 1.0692 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -2.3569 0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 -0.1154 -2.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8975 2.6492 1.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1503 -0.5329 0.6325 N 0 0 3 0 0 0 0 0 0 0 0 0
-5.9094 1.3278 -0.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4372 0.8636 -1.2598 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7953 0.2236 -0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5416 -1.2440 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 -1.5408 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1671 0.4372 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 -1.7188 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 -1.9026 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 -1.4534 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 -2.0771 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 -2.0896 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 -2.1770 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 -1.7278 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3729 1.8557 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2605 0.7485 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 -0.6910 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 1.8258 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 3.1035 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 2.1210 -1.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 3.2627 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 0.6410 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 -1.8668 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0974 -1.5900 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -2.5552 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 -1.5953 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7644 -1.9777 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0566 -1.1870 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8739 -2.9715 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4351 -1.2399 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 -2.4827 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3438 -1.6603 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8489 1.5796 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -1.7496 2.3526 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0207 -0.2297 2.4045 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8030 -0.2758 2.6356 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0379 1.7503 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 3.9745 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6786 2.1907 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 4.2492 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 11 2 0 0 0 0
4 19 2 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 37 1 0 0 0 0
7 20 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
20 22 2 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
M ISO 3 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/i1D3
4.3 InChlKey
YASAKCUCGLMORW-FIBGUPNXSA-N
4.4 Canonical SMILES
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3
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
