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
2.8929 2.3332 -1.3680 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -1.1286 0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 1.3521 -0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8131 -1.1612 -1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5039 1.2932 -2.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8279 -1.6896 1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 -2.4290 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7651 -0.9809 1.1872 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1870 -0.1059 -0.5510 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2988 -0.2391 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -1.4115 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 -1.3584 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0242 -2.4908 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 0.9896 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4613 -1.5701 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 0.8884 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 -3.8027 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2618 -1.4440 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 2.1256 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7808 0.8502 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2933 3.1222 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 1.8468 2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 2.9827 2.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 -1.3071 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 2.4590 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3254 -0.8328 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2442 -1.1544 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 2.8629 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 0.0990 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8904 -3.2501 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6638 -2.6329 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -1.0309 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1397 -3.9457 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 -3.8848 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 -4.6309 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 -0.0218 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8794 4.0135 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 1.7385 3.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 3.7586 3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 -0.7269 -0.7821 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8131 -2.3678 -0.0927 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9625 3.2997 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 2.1664 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9787 -1.4007 2.2107 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0797 0.2168 1.5364 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6310 -0.3865 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6331 -2.1407 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5642 -0.9178 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 2.0291 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 3.1307 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 3.7146 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2274 -0.7064 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9964 -1.9623 1.0385 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 (4S)-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/t17-/m0/s1/i9D2,10D2
4.3 InChlKey
HTIQEAQVCYTUBX-MIHJCSFKSA-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@H](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
