3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-0.7438 3.3338 0.0212 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4620 2.3169 -0.4721 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 1.7832 -1.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1237 1.3503 1.9599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 0.9950 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 -1.1906 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 2.3922 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 -0.1636 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 0.4245 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 -1.2637 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 0.2964 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 -2.0505 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 -0.8701 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9605 -2.2153 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 -0.9982 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7350 -3.0022 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4840 2.3922 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5652 1.1358 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 -1.5816 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 -3.0845 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8417 2.9922 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 2.8918 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 0.0023 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 -0.5306 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4052 0.9687 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 -0.5949 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 0.7406 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 -1.9928 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 -1.3253 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6862 -2.2789 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 -1.5528 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2838 -3.6775 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 -2.5903 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 -3.8242 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 19 2 0 0 0 0
13 29 1 0 0 0 0
14 20 2 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-(2-phenylacetyl)sulfanyl 2-phenylethanethioate
4.2 InChl
InChI=1S/C16H14O2S2/c17-15(11-13-7-3-1-4-8-13)19-20-16(18)12-14-9-5-2-6-10-14/h1-10H,11-12H2
4.3 InChlKey
IXGZXXBJSZISOO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=O)SSC(=O)CC2=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
