3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-5.7145 1.0036 -0.8740 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 1.3388 0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2875 -2.6194 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2884 1.1764 -1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1344 0.3934 -0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 2.1991 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4651 -0.8256 -0.5362 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1031 -0.5942 -0.2566 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3822 -0.4227 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 0.0462 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3240 -1.4743 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9326 -0.8846 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 1.4113 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3342 0.9151 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -0.4501 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3636 1.8457 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3782 0.4687 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9512 0.3336 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 0.0997 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 0.9782 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7780 0.6646 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3672 -1.2872 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8990 -0.1574 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4883 -2.1090 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7544 -1.5442 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2369 -0.5056 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4641 -1.0452 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3516 -1.3789 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9200 0.2536 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -1.9507 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 2.1503 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3621 -1.2996 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 -1.2278 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1474 2.9103 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9888 -0.2705 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 -0.2593 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9097 1.7432 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 -1.7698 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3750 -3.1889 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5816 -2.2407 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1399 0.1031 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1575 -1.1309 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3653 -1.0996 0.3134 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 23 1 0 0 0 0
5 26 1 0 0 0 0
6 20 2 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 32 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 33 1 0 0 0 0
16 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
4.3 InChlKey
YAUMOGALQJYOJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C(=O)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
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
