3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
-1.7224 0.5191 -1.0164 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 0.5213 -1.0177 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 0.3955 0.1927 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 -1.0130 1.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 1.5568 1.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1138 0.4422 0.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1112 0.4436 0.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4620 0.4547 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 0.4572 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0138 1.6174 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 1.6176 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 -0.6954 -1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6379 -0.6916 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 -2.2450 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 -3.3804 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0348 -0.4916 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 -0.4908 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6019 1.4056 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2687 0.3939 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5998 1.4087 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2661 0.3958 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2485 1.4514 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 1.7275 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 2.5713 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 1.7292 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2473 1.4488 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 2.5718 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 -0.6033 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 -0.7049 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4505 -1.6593 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4498 -1.6561 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6658 -0.7003 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 -0.5990 -2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 -2.3087 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8892 -2.3106 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 -4.3491 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8882 -3.3205 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8712 -3.3223 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
4 14 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylbutane
4.2 InChl
InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3
4.3 InChlKey
KXRPCFINVWWFHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)SP(=O)(OCC)SC(C)CC
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
