3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
3.3955 1.6368 1.4408 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 -0.3037 -0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 -1.9524 0.8779 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 1.3293 2.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 -2.2431 -1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 2.3526 1.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2303 -1.7539 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2540 0.1903 -0.9473 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9744 -0.0752 0.5841 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4617 0.2330 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1166 -1.4565 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4844 -0.5927 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0318 -2.2103 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 0.9857 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 -0.3646 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0582 -3.5529 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 -1.9327 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 1.4308 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 1.8026 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 1.1435 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 2.7774 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2117 2.1184 -2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2990 2.9353 -2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0787 -0.0885 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8315 -0.0121 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 -2.3972 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 -0.1221 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 -2.3422 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2799 -1.2026 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 0.5484 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 -4.2802 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -3.9674 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 -3.4775 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 0.5239 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 3.4220 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 2.2416 -3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 3.6942 -2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4613 -0.9161 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1989 0.8473 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 2.1096 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4300 0.8028 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6769 -0.9348 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9268 -2.3705 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0912 -1.7288 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 -3.4253 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7319 0.2901 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4001 1.0658 -0.4463 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 17 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 17 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 28 1 0 0 0 0
8 25 1 0 0 0 0
8 46 1 0 0 0 0
8 47 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 27 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
19 21 2 0 0 0 0
20 22 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 25 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C18H21ClN2O5/c1-10-14(18(24)25-2)15(11-5-3-4-6-12(11)19)16(17(22)23)13(21-10)9-26-8-7-20/h3-6,15,21H,7-9,20H2,1-2H3,(H,22,23)
4.3 InChlKey
GWJZIVGGMSFHGR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)COCCN)C(=O)O)C2=CC=CC=C2Cl)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
