3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-4.5371 0.1123 0.0557 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2271 0.1099 -2.3960 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4274 0.0310 -0.4576 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 -0.7715 0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 -0.6982 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 1.4452 0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 -0.9109 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8151 1.5189 0.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8128 -0.1490 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 -0.5660 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 0.9117 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 -1.4188 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 0.7027 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9378 -1.6279 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9396 -0.1947 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9533 -2.0919 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3987 2.4518 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2803 -2.5081 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 3.6536 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 1.9074 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 -2.2611 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 1.5520 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5538 -2.6187 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6700 -1.2228 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0150 -0.0513 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 0.5129 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 -2.6338 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -2.3200 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 2.0607 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1717 2.7463 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4485 -3.5808 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 -1.9613 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3123 -2.2725 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 4.4520 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2339 4.0389 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 3.3772 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 9 1 0 0 0 0
1 15 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 10 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethoxy-(4-methylsulfonylphenoxy)-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C11H17O5PS2/c1-4-14-17(18,15-5-2)16-10-6-8-11(9-7-10)19(3,12)13/h6-9H,4-5H2,1-3H3
4.3 InChlKey
VTFZEBCYVXMEBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)(=O)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
