3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-3.2460 1.2321 -1.2146 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5425 -0.7410 -0.7219 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 1.1274 -0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 1.4323 -0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 0.2415 1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0694 -2.1437 -0.1994 O 0 5 0 0 0 0 0 0 0 0 0 0
7.6575 -0.2829 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8104 -0.9828 0.2002 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.1544 -0.3540 -1.1629 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 0.6118 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 1.2535 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 1.9265 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5188 -0.4443 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2916 -0.6757 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 1.3712 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5611 -1.2038 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2071 0.8433 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8091 0.8705 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 -0.7438 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5957 -1.1331 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9411 -1.1219 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8937 -0.7272 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4526 -0.3559 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5871 0.1891 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 1.7381 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5207 1.8411 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 2.9917 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 -1.2720 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 2.3750 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7682 -2.2102 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9277 1.4636 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8496 -1.4394 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2470 -1.4197 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9479 -0.7105 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1555 -0.0397 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 12 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
8 13 1 0 0 0 0
9 19 1 0 0 0 0
9 23 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
M CHG 2 6 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(4-nitrophenyl) 2-(pyridin-2-yldisulfanyl)ethyl carbonate
4.2 InChl
InChI=1S/C14H12N2O5S2/c17-14(21-12-6-4-11(5-7-12)16(18)19)20-9-10-22-23-13-3-1-2-8-15-13/h1-8H,9-10H2
4.3 InChlKey
JHDROZPIXZYTMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)SSCCOC(=O)OC2=CC=C(C=C2)[N+](=O)[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
