3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-2.9017 -2.3258 1.3727 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2095 1.1362 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 -1.3651 0.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 1.1928 1.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4959 -1.3143 2.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8263 1.6978 -1.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 2.4179 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7755 0.9972 -1.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1865 0.1046 0.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3028 0.2275 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 1.4137 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9996 1.3482 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 2.4833 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 -0.9888 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 1.5575 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9082 -0.9044 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4935 3.7943 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2552 1.4578 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1523 -2.1208 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 -0.8514 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3199 -3.1155 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 -1.8461 -2.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 -2.9783 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6094 1.3133 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 -2.4752 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3384 0.8191 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2317 1.1997 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7842 -2.8752 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -0.0981 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9072 3.2357 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6676 2.6174 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7912 1.0042 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1210 4.6249 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 3.8839 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1226 3.9268 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1988 0.0174 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -4.0038 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5034 -1.7396 -3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 -3.7527 -3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9313 0.7453 0.7968 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8212 2.3763 0.0832 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0530 -2.1879 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 -3.3162 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9845 1.3650 -2.2057 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1052 -0.2373 -1.4995 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6133 2.1866 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 0.4283 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5467 0.9769 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3341 -3.7296 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 -2.0412 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4009 -3.1371 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1101 0.4618 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2479 0.6139 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 16 2 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 26 1 0 0 0 0
8 52 1 0 0 0 0
8 53 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 28 1 0 0 0 0
25 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
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
M ISO 4 40 2 41 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/i9D2,10D2
4.3 InChlKey
HTIQEAQVCYTUBX-YQUBHJMPSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])OCC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2Cl)C(=O)OCC)N
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
