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
-3.6691 1.7401 0.3507 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5776 -2.5471 0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1789 -0.6412 -1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5495 3.5763 0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3283 3.5616 -0.8536 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0550 1.5153 -0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 -0.6745 0.8316 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0909 0.1571 -0.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8622 -1.0022 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4133 -1.4143 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5462 0.2689 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9340 -2.3847 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5514 -0.8246 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 -2.1760 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 -2.7657 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2103 -1.2056 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 -2.6630 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 -2.9811 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2515 2.4388 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 -1.1816 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 -0.4281 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4228 1.4918 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2927 0.9334 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 0.6525 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6860 2.9096 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1782 3.6444 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 0.0601 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4494 -1.8750 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2300 -0.7838 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -2.8538 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9100 -0.0775 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1325 -3.1551 0.3397 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1397 -3.0699 -1.4190 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2677 -3.5444 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4564 -0.7446 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0193 1.7409 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7202 -2.4823 -1.3976 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0310 -4.0642 -0.6233 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9365 -0.8731 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 1.5447 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3957 1.0145 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 4.6882 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 3.2082 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9352 3.6003 2.0193 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 36 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 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
17 33 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 32 2 33 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[2-(5-acetylpyridin-2-yl)-1,1,2,2-tetradeuterioethoxy]phenyl]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)/i8D2,9D2
4.3 InChlKey
JMLKLMFMQRAJNI-LZMSFWOYSA-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]C([2H])(C1=NC=C(C=C1)C(=O)C)C([2H])([2H])OC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
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
