3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-4.4558 -0.6337 -0.2738 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 -0.7653 2.1535 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5286 -0.1706 0.3046 P 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 0.7427 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8228 0.7623 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 -1.3195 -0.8375 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3138 1.1480 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0054 0.4378 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 -0.1839 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9541 1.4587 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4166 -0.8942 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 -1.2050 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2920 2.2773 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5621 -1.6505 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9095 2.0662 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -2.0702 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6195 2.4925 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2906 -1.7138 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 -2.2504 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 3.2503 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 2.2041 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9323 2.2834 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6086 -1.9086 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1836 -1.0969 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9937 -2.5767 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 2.6691 0.2105 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9460 2.0149 1.6185 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8272 2.5361 0.1655 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7014 -1.4252 -1.2459 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1160 -2.5272 0.0375 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7411 -2.8606 -1.6683 H 1 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 8 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
M ISO 6 26 2 27 2 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-bis(trideuteriomethoxy)-λ5-phosphane
4.2 InChl
InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3/i2D3,3D3
4.3 InChlKey
PNVJTZOFSHSLTO-XERRXZQWSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OP(=S)(OC1=CC(=C(C=C1)SC)C)OC([2H])([2H])[2H]
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
