3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-3.6808 -1.7436 -0.2957 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6025 2.4932 -0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1981 0.7227 1.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9429 -3.2131 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5746 -3.5672 -0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0783 -1.4662 0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0666 0.6034 -0.7523 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1024 -0.1271 0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8500 0.9912 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 1.3905 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5645 -0.2124 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9254 2.3929 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5249 0.7586 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 2.6473 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 2.1317 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 2.9740 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5814 2.7635 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 1.1292 -1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 1.1615 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 -2.4195 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4053 -1.5229 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6653 -2.9832 0.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0181 0.4548 1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2601 -0.9126 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3008 -0.7278 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 -3.7190 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 0.0028 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4354 1.8802 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 0.7347 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 2.8952 0.9258 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8776 -0.0141 -2.1771 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1361 3.0882 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1558 3.1009 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0459 4.0608 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7136 2.5142 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2615 3.5675 0.8512 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4940 0.6353 -2.2327 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0477 -1.6757 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 -3.4351 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 0.9401 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3324 -1.4889 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4117 -1.1382 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 -3.4088 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -3.5500 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7987 -4.7965 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0843 -4.1749 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 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 22 1 0 0 0 0
4 46 1 0 0 0 0
5 20 2 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 19 2 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
M ISO 4 30 2 31 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[2,3,5,6-tetradeuterio-4-[2-[5-(1-hydroxyethyl)pyridin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)/i2D,3D,6D,7D
4.3 InChlKey
OXVFDZYQLGRLCD-USSMZTJJSA-N
4.4 Canonical SMILES
CC(C1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1CC2C(=O)NC(=O)S2)[2H])[2H])OCCC3=NC=C(C=C3)C(C)O)[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
