3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-4.9252 -0.1449 -0.6347 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4240 1.2331 0.8003 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0543 -0.2387 -0.3566 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 1.9133 0.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0543 -1.8685 -1.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 -1.5725 1.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4207 -0.0637 -0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 1.8484 -1.1521 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4495 0.8311 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6740 -0.4243 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 0.9954 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 -0.9023 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 -1.6595 0.0449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6637 -1.4979 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 -1.2009 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0812 -1.5584 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 -1.2875 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 -1.4081 1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 -1.1373 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 -2.8530 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5338 -1.0407 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 1.8528 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9128 2.3019 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7099 2.7770 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5003 2.7882 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5172 2.3173 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8984 1.7112 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8547 0.7087 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1959 -1.1989 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2393 -0.1954 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 -1.8260 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6880 -1.7207 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 -1.2433 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 -1.4526 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 -0.9870 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6516 -2.9752 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1293 -3.7811 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 -2.7504 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 2.2895 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 3.1349 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4309 3.1509 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4028 2.3027 -2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 21 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 22 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate
4.2 InChl
InChI=1S/C18H16N2O4S2/c1-12(25-26-15-4-2-3-11-19-15)13-5-7-14(8-6-13)18(23)24-20-16(21)9-10-17(20)22/h2-8,11-12H,9-10H2,1H3
4.3 InChlKey
GKSPIZSKQWTXQG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O)SSC3=CC=CC=N3
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
