3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
4.7812 0.3024 1.6312 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2414 0.2223 -0.4867 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6886 2.1139 0.4321 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7468 -1.8254 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7956 1.9956 -1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5138 -0.8104 -1.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2245 -2.8942 0.7716 O 0 5 0 0 0 0 0 0 0 0 0 0
0.6925 -2.9737 -1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 -2.3626 -0.2780 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.2219 0.4234 0.1525 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.1045 0.7795 0.7595 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.2635 -0.1402 1.6317 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.2914 1.9653 0.2631 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.0629 -0.6362 0.8556 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.0904 1.4806 -0.5198 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.1859 -0.1626 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 0.0516 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 -1.0189 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 1.3601 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4662 -0.7806 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 0.5279 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0814 1.5984 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 0.7836 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 0.9496 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4895 0.2158 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9689 1.1382 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8625 -1.0008 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9068 0.3765 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 2.5824 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9104 2.5918 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0774 2.2051 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 -1.6117 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 2.6249 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 33 1 0 0 0 0
M CHG 2 7 -1 9 1
M ISO 6 10 13 11 13 12 13 13 13 14 13 15 13
4. 国际命名与标识
4.1 IUPAC Name
2-[2-nitro-4-(trifluoromethyl)benzoyl](1,2,3,4,5,6-13C6)cyclohexane-1,3-dione
4.2 InChl
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2/i1+1,2+1,3+1,10+1,11+1,12+1
4.3 InChlKey
OUBCNLGXQFSTLU-GRIYWAASSA-N
4.4 Canonical SMILES
C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
4.5 lsomeric SMILES
[13CH2]1[13CH2][13C](=O)[13CH]([13C](=O)[13CH2]1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
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
