3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
1.8200 -0.0914 -1.4587 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 1.0942 0.7799 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 0.7426 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 0.2550 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 -0.1169 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 0.3700 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 1.0800 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 -1.0076 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 -1.3338 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4157 1.1812 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1805 1.0599 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7823 -1.5741 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1971 -1.3540 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6565 0.6148 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7951 -0.1571 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8397 -0.7629 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 1.8229 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0955 0.5266 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 -0.8258 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 0.4637 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5069 2.0389 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7355 -1.6590 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 -2.2760 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2918 2.2569 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6466 1.9917 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9259 -2.6465 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6760 -2.3015 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4801 1.2462 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7394 -0.1729 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8060 -1.2037 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenylsulfanylethylsulfanylbenzene
4.2 InChl
InChI=1S/C14H14S2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2
4.3 InChlKey
MHCVYAFXPIMYRD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)SCCSC2=CC=CC=C2
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
