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
-3.6725 1.7405 0.3513 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5774 -2.5459 0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1795 -0.6430 -1.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5552 3.5746 0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3320 3.5603 -0.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0580 1.5133 -0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0523 -0.6741 0.8327 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 0.1573 -0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8626 -1.0020 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 -1.4125 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5478 0.2675 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 -2.3828 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5512 -0.8229 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 -2.1743 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5931 -2.7638 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2102 -1.2038 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -2.6634 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1705 -2.9809 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2558 2.4374 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 -1.1821 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 -0.4295 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4250 1.4913 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2956 0.9320 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 0.6528 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6887 2.9091 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1803 3.6450 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5093 0.0613 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2306 -0.7842 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4490 -1.8753 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -2.8521 -1.0407 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9100 -0.0759 2.1888 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2677 -3.5426 -0.9570 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4565 -0.7430 2.2550 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0226 1.7379 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1409 -3.0711 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1325 -3.1551 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7216 -2.4826 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0313 -4.0640 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9395 -0.8751 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3837 1.5426 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 1.0155 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9368 3.6012 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 3.2095 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9820 4.6887 0.9687 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 14 1 0 0 0 0
2 18 1 0 0 0 0
3 11 2 0 0 0 0
4 19 2 0 0 0 0
5 25 2 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 34 1 0 0 0 0
7 20 2 0 0 0 0
7 24 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 15 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
M ISO 4 30 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[2-(5-acetylpyridin-2-yl)ethoxy]-2,3,5,6-tetradeuteriophenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C19H18N2O4S/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/h2-7,11,17H,8-10H2,1H3,(H,21,23,24)/i2D,3D,6D,7D
4.3 InChlKey
JMLKLMFMQRAJNI-USSMZTJJSA-N
4.4 Canonical SMILES
CC(=O)C1=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)C(=O)C)[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
