3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
0.0138 -3.5692 -0.3143 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4007 2.8216 -0.7660 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 2.7064 1.0780 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 1.6054 -0.1036 P 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 1.6149 0.2456 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.2790 0.3943 0.8617 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 0.5599 -0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 -4.2740 0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6650 0.8119 -1.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 2.2809 0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6378 0.6764 1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8998 2.4289 -0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 -2.3670 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2936 -2.3265 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5483 -1.9887 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -1.7555 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 -1.8174 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0353 -1.9294 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2992 -0.5113 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 -0.3903 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -1.0609 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 -0.7874 -1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0410 -0.8896 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0303 -0.9613 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 1.5187 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6262 2.8050 2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5813 1.2717 2.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5773 3.1327 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 -2.3981 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 -2.0550 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8491 -2.1046 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 -2.3562 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 -0.7684 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 -0.3456 -2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 -0.4906 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 -0.6834 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0185 0.8437 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1508 2.3729 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4387 1.8594 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5454 3.1735 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9218 3.6347 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2000 2.0242 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9930 0.4949 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1007 2.0326 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 1.7187 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 3.5792 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8604 3.9286 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 2.4488 -2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 4 2 0 0 0 0
3 5 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 30 1 0 0 0 0
17 23 2 0 0 0 0
17 31 1 0 0 0 0
18 24 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfinylphenoxy]-dimethoxy-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C16H20O7P2S3/c1-18-24(26,19-2)22-13-5-9-15(10-6-13)28(17)16-11-7-14(8-12-16)23-25(27,20-3)21-4/h5-12H,1-4H3
4.3 InChlKey
URJCVVHCNIKOIW-UHFFFAOYSA-N
4.4 Canonical SMILES
COP(=S)(OC)OC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)OP(=S)(OC)OC
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
