3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-3.5608 1.5983 0.3826 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -2.2716 0.6749 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8759 -0.9470 -1.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5790 3.2810 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9212 1.2005 -0.5089 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 -0.2136 0.8429 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 -0.0013 -0.4309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5394 -1.1527 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 -1.4513 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 0.0020 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5090 -2.3686 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 -0.8098 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6706 -2.0029 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0918 -2.2074 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 -2.6410 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 -2.6443 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1170 -1.0855 1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1928 2.1750 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2453 -0.7111 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5228 1.9892 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2962 0.0650 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6745 3.4560 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4378 1.4401 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 1.1271 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 4.1738 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 -0.0394 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9238 -0.9780 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0565 -2.0640 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -2.8774 -1.0716 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6658 -0.1031 2.1984 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5996 -2.6731 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6016 -2.5630 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 -3.7302 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 -2.1671 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 -3.3854 -0.9943 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7455 -0.5845 2.2586 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9000 1.3534 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 -0.3730 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 3.6545 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2485 3.8857 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4785 2.0731 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5206 1.4954 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 4.0325 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4853 5.2478 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7487 3.7980 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 10 2 0 0 0 0
4 18 2 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 19 2 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 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 35 1 0 0 0 0
17 36 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
M ISO 4 29 2 30 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[2,3,5,6-tetradeuterio-4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/i4D,5D,7D,8D
4.3 InChlKey
HYAFETHFCAUJAY-YBNXMSKUSA-N
4.4 Canonical SMILES
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1CC2C(=O)NC(=O)S2)[2H])[2H])OCCC3=NC=C(C=C3)CC)[2H]
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
