3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
1.6614 -0.5126 -2.9194 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5175 0.8008 0.6046 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 0.8379 1.4647 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 -2.5391 1.8867 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 -1.0633 0.6626 P 0 0 2 0 0 0 0 0 0 0 0 0
-0.0296 -0.8152 -0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3940 -1.4698 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3156 1.7995 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7324 3.1967 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 4.0209 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2670 -0.4379 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 -1.7965 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -0.2626 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 -0.2323 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5865 -2.1282 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 0.1214 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 0.1518 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 0.3286 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 1.2778 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 1.8572 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5304 3.1367 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8857 3.7196 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1006 3.5491 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5264 5.0203 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4500 4.1336 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6204 -2.6602 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 -0.9497 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 -0.3193 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5921 -2.3865 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6551 -1.2779 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -2.9686 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1708 0.2594 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 0.3170 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,4-dichlorophenoxy)-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
4.3 InChlKey
FITIWKDOCAUBQD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl
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
