3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
3.7532 0.1953 -1.3732 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -0.7801 -2.0452 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 1.3321 -1.5288 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7547 2.9285 -1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 2.9038 1.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6260 -2.5607 -2.2472 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0237 -3.2915 -0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -0.3152 0.4452 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 -2.4820 -1.0126 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.3837 -0.1087 -0.2819 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2371 1.0896 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 -1.3645 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -0.3224 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 0.9365 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5160 -1.4566 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 -0.2099 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 -0.6360 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 2.4103 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4358 2.0395 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3964 -2.6741 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 -0.4133 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 0.1255 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4687 -0.8394 2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 -0.7281 2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 4.2210 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 0.1340 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1068 -0.3876 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 -0.7290 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 1.8023 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2904 2.1553 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 3.0077 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8792 -3.5588 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2489 -2.4813 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 -2.9237 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1390 -0.3316 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2364 -1.0844 3.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 -0.8866 3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 4.1761 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6277 4.9499 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3733 4.5274 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
M CHG 2 6 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
4.2 InChl
InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3
4.3 InChlKey
ZFLWDHHVRRZMEI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC
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
