3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
-3.2813 0.1099 -0.3732 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 -0.1164 -2.4977 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2975 -0.0145 -0.5649 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 0.2193 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7527 -1.3202 0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1049 1.1718 0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 1.4546 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 1.4334 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2570 -2.6010 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 1.1310 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7958 0.4051 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8321 -3.6300 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0136 2.3427 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8727 -0.5856 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9166 1.6444 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 2.2597 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 1.2499 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7536 2.3980 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1644 -2.5949 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 -2.8459 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8357 0.2153 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9349 1.1322 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1473 1.4242 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5844 0.3042 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -3.3956 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9262 -3.6292 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -4.6324 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1049 2.3427 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 3.2656 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5939 2.3594 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7849 -0.3971 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5640 -1.6176 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1278 -0.4964 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 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 7 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethoxy-(2-ethylsulfanylethoxy)-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3
4.3 InChlKey
DGLIBALSRMUQDD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)OCCSCC
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
