3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
2.4883 1.5398 0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7289 -0.2208 1.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6647 0.8444 2.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5372 -1.1021 -0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -2.1649 2.0502 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.1486 -2.8441 1.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 2.8918 -0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0564 -2.3649 1.2656 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7561 0.2979 0.3289 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2134 1.4850 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 0.6968 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 -0.7679 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 2.7025 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4416 1.9407 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 1.2436 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 -2.0368 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0624 -0.4678 -1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 3.9207 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 -0.3233 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 2.4172 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2949 -0.0726 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 1.3545 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5930 -3.0058 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 -1.4368 -2.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -2.7058 -2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -0.3055 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 -0.3618 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7686 -1.1540 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 -0.0469 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6719 3.8128 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3075 0.5113 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 4.8099 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 3.8552 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 4.0846 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 2.7659 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5471 1.6368 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 3.2487 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6111 -0.7796 0.7150 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9229 1.5885 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4548 2.0817 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 -3.9991 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -1.2031 -3.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1397 -3.4599 -3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4263 0.3719 0.3127 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0278 -1.3333 0.5859 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7283 -0.1421 1.8589 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9128 0.3173 -1.8259 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2418 -0.2499 -1.6721 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5784 -1.3878 -1.4788 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0891 -0.9746 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 -2.1790 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 -1.0037 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
3 15 2 0 0 0 0
4 19 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 30 1 0 0 0 0
8 16 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 29 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
16 23 2 0 0 0 0
17 24 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
M CHG 2 5 -1 8 1
M ISO 7 38 2 44 2 45 2 46 2 47 2 48 2 49 2
4. 国际命名与标识
4.1 IUPAC Name
3-O-methyl 5-O-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/i1D3,2D3,11D
4.3 InChlKey
VKQFCGNPDRICFG-UENXPIBQSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(COC(=O)C1=C(NC(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)OC)C)C)C([2H])([2H])[2H]
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
