3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-4.0445 -1.7337 -0.3923 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7140 1.8425 -0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1849 0.8924 1.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1518 -3.3036 -0.4729 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3625 -1.2300 0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 0.2006 0.2904 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 -1.9043 0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2385 -0.1390 0.4608 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8769 1.0143 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 1.2340 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6880 -0.0731 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 2.1013 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6276 0.5711 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 1.6430 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3905 2.3058 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2494 0.7757 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 -2.2278 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3819 2.1521 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8098 1.6366 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9633 -0.5656 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1736 0.1014 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3394 -0.6541 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0017 -2.6056 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2606 -2.0340 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.1532 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 0.8830 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 1.9444 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3507 2.6265 1.1265 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -0.0968 -2.2092 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3438 -1.3350 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0469 3.0104 1.0113 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3372 0.2588 -2.3088 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3894 3.2396 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8889 1.6826 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 2.1019 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3212 1.9289 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9287 -0.2935 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2723 1.1742 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3082 -0.1692 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8859 -3.6777 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1563 -2.6427 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 11 2 0 0 0 0
4 17 2 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 20 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
M ISO 4 28 2 29 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[2,3,5,6-tetradeuterio-4-[2-(pyridin-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C17H17N3O3S/c21-16-14(24-17(22)20-16)11-12-4-6-13(7-5-12)23-10-9-19-15-3-1-2-8-18-15/h1-8,14H,9-11H2,(H,18,19)(H,20,21,22)/i4D,5D,6D,7D
4.3 InChlKey
ZJQTVMXUIGXRMR-UGWFXTGHSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)NCCOC2=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])OCCNC3=CC=CC=N3)[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
