3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 0 0 0 0 0 0999 V2000
1.2882 -0.0253 -0.8636 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 2.6166 0.1591 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 0.4424 0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 -0.7274 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 -1.0871 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 -0.4589 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 -0.4121 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1051 0.9592 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 -1.3074 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9535 -1.5688 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 -1.9871 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5203 -1.2591 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5690 -0.2652 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 -1.3014 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 -0.2947 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 0.4394 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 0.5143 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8168 -0.9142 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -2.2585 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1326 -0.8229 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 -1.5360 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
O-propan-2-yl ethylsulfanylmethanethioate
4.2 InChl
InChI=1S/C6H12OS2/c1-4-9-6(8)7-5(2)3/h5H,4H2,1-3H3
4.3 InChlKey
FZWPRGCPLDOYAA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCSC(=S)OC(C)C
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