3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
-2.2963 -0.1389 -0.8637 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6321 -0.1137 -1.5002 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1191 0.2647 -1.5318 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 0.0642 -0.4684 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.4675 -1.4679 -1.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 1.0453 -1.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5788 -1.1701 0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 1.3162 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2953 -0.0409 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9256 -1.2000 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 1.2968 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7704 -0.1376 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 -0.0116 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 -2.5041 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2256 2.6470 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 -3.4333 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 3.5840 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 -1.0995 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 -1.2394 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9821 -2.1705 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 2.1489 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7186 1.4359 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 1.3602 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9864 -1.0821 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 0.6743 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4227 -0.0805 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5248 0.9491 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 -0.8297 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 -2.7637 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6316 -2.6013 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 2.9143 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 2.7347 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 -4.4738 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 -3.1747 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8729 -3.3402 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0180 4.6223 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 3.3284 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 3.4963 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 4 1 0 0 0 0
2 13 1 0 0 0 0
3 4 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butylsulfonylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3
4.3 InChlKey
DWZSTEUTHNUVQD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)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
