3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
-0.2688 -1.1774 -1.0784 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2571 -1.3348 -0.4353 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 2.0627 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0634 0.0952 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 -2.8769 -0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 -0.9978 1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 1.9582 -1.8787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1455 -0.4240 -1.2429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4463 -1.1323 0.9887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3550 0.3439 -0.2837 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8282 0.5862 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 1.5286 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 -0.2707 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 3.2176 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0837 -0.6121 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 3.6824 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4379 -0.0936 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0609 -3.8868 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 -0.6684 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2370 0.2154 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 0.4258 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0773 1.6307 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2912 4.0144 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 2.9604 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9547 -0.4536 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 -1.6825 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 4.5655 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 3.9256 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 2.8890 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2431 -0.6139 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5214 0.9800 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5745 -0.2286 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 -4.7977 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8777 -3.5845 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1127 -4.0928 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4392 -0.5941 2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3001 -1.4466 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9111 0.2936 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 8 2 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
7 12 2 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2-dimethoxyphosphorylsulfanylbutanedioate
4.2 InChl
InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3
4.3 InChlKey
WSORODGWGUUOBO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC(C(=O)OCC)SP(=O)(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
