3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
3.0189 -1.8000 -0.3543 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 -0.3300 0.9503 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7369 -1.4247 -0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3201 -0.1034 2.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0067 -0.1658 -1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 0.1256 -1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4563 -0.3161 0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0429 1.4587 -0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 -3.1366 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5147 -2.4255 0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0294 -2.2565 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 1.4008 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 1.3800 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 0.2362 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5162 0.2049 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 -3.3762 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 -1.0297 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 1.0977 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8499 1.7656 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1997 2.8753 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 2.5421 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 3.2776 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 -4.0017 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2768 -3.5464 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 -1.5811 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 -2.8307 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -1.9273 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 2.3306 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 1.2720 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0488 1.2400 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 2.2994 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 -4.2402 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5588 -2.8782 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 -3.7611 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 1.4477 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 3.4241 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6366 2.8137 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 4.1386 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 17 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 18 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)pentanoate
4.2 InChl
InChI=1S/C14H16N2O4S2/c1-10(21-22-11-4-2-3-9-15-11)5-8-14(19)20-16-12(17)6-7-13(16)18/h2-4,9-10H,5-8H2,1H3
4.3 InChlKey
GTBCXYYVWHFQRS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCC(=O)ON1C(=O)CCC1=O)SSC2=CC=CC=N2
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
