3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 1 0 0 0 0 0999 V2000
-2.5742 -0.0079 -1.1436 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 -0.7332 1.6258 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 -2.7145 1.2498 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 -2.6997 1.2490 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 -3.1971 -0.6867 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1289 -1.8693 -0.8605 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 -0.7633 -1.6688 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 -0.4117 1.4428 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 0.7045 0.7341 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 0.3406 -0.7148 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 1.4513 -1.5208 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5954 3.0358 -0.2640 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 2.9393 0.8213 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4408 1.8679 1.5746 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9420 -1.1214 -2.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9667 1.1925 -1.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 1.4613 0.5295 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.0397 0.4910 -0.3789 N 0 3 1 0 0 0 0 0 0 0 0 0
-8.2829 0.5312 0.6231 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1893 -1.1049 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 -1.6655 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5223 -0.6322 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0696 -2.1622 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0084 -1.1765 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0545 0.9605 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4294 0.0319 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3675 1.3246 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 1.0203 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0349 0.1233 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 2.2209 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0170 1.1842 1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1646 -0.6216 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3634 -1.8712 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2962 -0.2539 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 -1.4541 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 0.1717 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4249 -0.3554 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6232 1.8298 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1999 0.1466 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1840 2.1284 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0448 1.7364 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2374 -0.6134 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3748 -0.3686 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4369 2.1037 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4843 0.5279 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9588 1.4854 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4190 -1.0766 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1115 -0.3116 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7094 -1.3892 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
1 16 2 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
7 24 1 0 0 0 0
8 26 1 0 0 0 0
9 26 1 0 0 0 0
10 28 1 0 0 0 0
11 28 1 0 0 0 0
12 30 1 0 0 0 0
13 30 1 0 0 0 0
14 30 1 0 0 0 0
17 18 1 0 0 0 0
18 25 1 0 0 0 0
18 37 1 0 0 0 0
19 29 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 30 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
31 44 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
M CHG 2 17 -1 18 1
4. 国际命名与标识
4.1 IUPAC Name
3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide
4.2 InChl
InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3
4.3 InChlKey
WQNQTJSLPDZSDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
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
