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
-4.9539 0.9889 -0.6948 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 1.3278 -0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2541 -2.5533 0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5777 1.1556 -0.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5706 -3.7309 -0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 1.6001 0.5532 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5907 -0.8016 0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5757 -0.0999 -1.0838 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 -0.5761 -0.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2429 -0.3348 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 0.1094 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3843 -1.4351 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7943 2.5908 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 1.4628 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9281 -0.8422 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 2.6023 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 0.9274 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3930 1.8741 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 -0.4308 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6011 0.4642 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3324 0.2441 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 2.0412 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 -0.6955 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 -2.0448 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4873 -2.4227 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6465 -1.4209 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7560 -1.0767 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0994 -1.2582 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6312 0.3841 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2023 2.3879 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 3.5907 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3908 2.2125 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -1.9025 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9388 3.3670 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 2.8501 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 2.9389 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0794 -1.1732 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4614 -1.2651 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5603 1.5470 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 1.8421 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8351 3.1189 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9482 -0.4252 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 -2.7922 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 -1.6578 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 -4.2757 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 12 2 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 45 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 38 1 0 0 0 0
8 21 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
21 23 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[2-[(5-hydroxypyridin-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C18H19N3O4S/c1-21(16-7-4-13(22)11-19-16)8-9-25-14-5-2-12(3-6-14)10-15-17(23)20-18(24)26-15/h2-7,11,15,22H,8-10H2,1H3,(H,20,23,24)
4.3 InChlKey
AGQGGZNSVNKGDU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=NC=C(C=C3)O
4.5 lsomeric SMILES
-
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
