3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
2.0959 -1.6533 -0.0049 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5690 -1.2561 -0.6667 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 -1.8631 1.4066 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0581 -3.3250 -0.2003 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0918 0.2970 0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 0.3467 1.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 -0.1548 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3701 -2.5336 0.8885 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 -1.5524 -1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 2.8524 0.2358 O 0 5 0 0 0 0 0 0 0 0 0 0
3.2042 1.9974 -1.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 2.3031 -0.5707 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.9091 -1.0301 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0392 -2.2941 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 -1.4228 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8853 -0.3531 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3836 -0.0556 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4884 1.2079 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 1.4914 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 0.5338 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 0.7967 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7708 2.7121 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5329 2.0173 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 2.9751 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8106 -2.0371 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0043 -2.7554 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 -2.0715 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4272 -3.0376 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4186 -1.9036 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0114 -0.5440 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7623 -2.1217 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8643 -0.1003 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4610 0.5796 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3107 -1.0055 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4790 0.7674 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 2.1332 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3329 -0.4115 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5373 3.4665 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 3.9309 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 17 2 0 0 0 0
7 21 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
24 39 1 0 0 0 0
M CHG 2 10 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
[4-nitro-3-(trifluoromethylsulfonyloxy)phenyl]methyl 2,2-dimethylpropanoate
4.2 InChl
InChI=1S/C13H14F3NO7S/c1-12(2,3)11(18)23-7-8-4-5-9(17(19)20)10(6-8)24-25(21,22)13(14,15)16/h4-6H,7H2,1-3H3
4.3 InChlKey
LVWCQVFULVLKQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)OCC1=CC(=C(C=C1)[N+](=O)[O-])OS(=O)(=O)C(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
