3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-1.8982 0.7155 -1.4226 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 -2.6572 -1.5617 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3236 0.9265 0.0570 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 -1.1203 -0.4667 P 0 0 1 0 0 0 0 0 0 0 0 0
-0.3212 -0.7774 0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6599 -1.4917 0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 1.7464 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 3.1036 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 -0.3837 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 3.9831 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 -1.8782 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 -0.2406 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 -0.1306 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 0.4154 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 0.1599 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0871 0.2701 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8838 -2.1596 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0310 -0.4812 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8722 1.8685 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 1.2333 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 3.6197 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7560 2.9791 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 3.5178 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9178 4.9531 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9141 4.1603 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2848 -1.0769 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7736 -2.7791 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9419 -0.3933 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 -0.2427 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 0.2800 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6846 0.4643 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0197 -1.2710 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5069 -2.9538 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8560 -2.4621 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1087 -0.3325 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8590 -1.4103 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5922 -0.5624 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 4 2 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 13 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 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3
4.3 InChlKey
JXHJNEJVUNHLKO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC
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
