3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-4.9912 0.0894 0.3066 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7325 0.0169 -2.3951 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 -0.0405 -0.4639 P 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -0.8188 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 -0.7792 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 1.3826 0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3357 0.8988 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4741 -0.5977 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9594 0.6735 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 -0.1481 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 -1.6458 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -1.4204 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 2.2796 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 -2.1773 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 2.3729 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -2.6022 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 3.5875 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4968 -1.0713 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 1.5007 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 -2.6376 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3920 -2.2517 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 2.9701 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4294 2.2778 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3927 2.6888 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -2.7031 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 -2.4184 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0283 1.9699 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 2.6573 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0039 -3.6783 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6659 -2.0713 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 -2.3537 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 4.3737 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8960 3.9847 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1592 3.3213 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9501 -0.8690 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5657 -0.9479 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3191 -2.1042 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 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 8 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 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
diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C12H19O3PS2/c1-5-13-16(17,14-6-2)15-11-7-8-12(18-4)10(3)9-11/h7-9H,5-6H2,1-4H3
4.3 InChlKey
WGWJBWHBOKETRC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)OC1=CC(=C(C=C1)SC)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
