3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-3.0873 -0.6002 0.9026 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1016 -0.5518 0.9038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 0.1929 -1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 0.2586 -1.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 2.4695 -2.2199 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.1221 2.4479 -2.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 -3.1464 -0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0238 2.3650 -1.6218 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0035 -0.3533 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2675 -1.1830 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 -1.1564 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 0.8524 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2038 -2.5190 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 -2.4945 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 2.1450 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0077 0.6598 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 -0.4410 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 -0.3915 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 -3.4340 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 -3.3832 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 3.2451 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0187 1.7600 2.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 3.0526 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3376 0.0682 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 0.1369 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 -0.0799 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 -4.1489 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 -0.3365 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4344 -3.7778 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 -2.9596 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 -4.3121 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 -3.7253 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 -2.8891 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3737 -4.2636 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0430 4.2586 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 1.6102 3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0398 3.9091 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2117 1.1486 0.9808 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0860 -0.3140 0.3992 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6746 -0.1358 2.1197 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0933 -0.2256 0.3966 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1949 1.2160 0.9943 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6843 -0.0702 2.1200 H 1 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 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 23 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
M CHG 2 5 -1 8 1
M ISO 6 38 2 39 2 40 2 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
bis(trideuteriomethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3/i3D3,4D3
4.3 InChlKey
HYIMSNHJOBLJNT-LIJFRPJRSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC(=O)C1=C(NC(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)OC([2H])([2H])[2H])C)C
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
