3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
3.4697 -1.7126 0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 2.7807 -0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8098 -0.7546 2.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 3.6472 1.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -4.0217 -0.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 -3.0874 -0.2628 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.0909 -2.1332 1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 2.5358 -0.5249 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 -2.2940 0.4160 N 0 3 0 0 0 0 0 0 0 0 0 0
1.7561 1.0093 0.6555 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2212 0.5593 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5590 2.4348 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 0.0512 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1751 1.3168 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 3.1138 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0928 -0.6675 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 -0.6974 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1394 -0.1056 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 3.0350 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6302 0.9512 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 4.4934 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 -1.5563 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 -0.9943 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6555 -1.7195 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 -3.0105 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8586 3.3053 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 -4.0366 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 2.2781 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7991 1.7327 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 0.7090 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 -4.9515 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7769 0.5412 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4585 -0.0679 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6312 -0.4287 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3129 -1.0376 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 -1.2179 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 1.0142 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5689 3.0737 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2505 -0.5239 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9186 0.4466 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9262 0.9123 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2495 1.7001 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8630 -0.0217 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1563 5.1770 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 4.9164 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7472 4.4690 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5279 -1.1219 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 -2.4029 -2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0257 -3.2328 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7676 -3.0229 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 3.5361 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 4.2458 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3324 -3.7833 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8783 -5.0338 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 1.9806 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0065 2.0414 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1148 -4.9008 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 -4.6983 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3529 -5.9694 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 1.1456 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4008 0.0592 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7019 -0.5669 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9106 -1.6528 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0649 -1.9726 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 27 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 38 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 2 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 34 1 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
M CHG 2 6 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+
4.3 InChlKey
KJEBULYHNRNJTE-DHZHZOJOSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC
4.5 lsomeric SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC/C=C/C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC
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
