3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
0.1589 -0.4586 -2.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0455 1.4952 -3.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2443 1.7420 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5828 -0.0146 2.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -4.0527 2.4704 O 0 5 0 0 0 0 0 0 0 0 0 0
1.3982 -4.3170 0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 0.0714 -1.0196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4381 -1.2589 -2.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 -1.3023 -3.9241 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -3.5813 1.6543 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.1683 -0.0800 -2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8445 1.0768 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3373 -0.9213 -2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9099 0.4031 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 -0.6805 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1180 1.7738 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 0.4353 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 -0.0851 -1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 0.3459 -0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0233 -1.4490 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2468 2.4950 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0190 -0.8626 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1718 2.2551 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1757 -0.0357 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 -0.8755 -2.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 -0.2443 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 -0.8289 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7315 -2.4423 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4377 3.7515 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7272 -1.8560 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3627 3.5117 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0835 -2.6459 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4957 4.2599 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6813 0.5408 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6739 -1.6247 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9609 0.5970 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3230 -1.3089 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 -2.1721 1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 0.0496 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0547 -1.3349 2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1770 2.7022 1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8730 3.9814 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7201 2.9455 2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1688 0.0181 -3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 1.7558 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4948 1.6752 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 -1.0206 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0636 -1.9236 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3597 0.4727 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 1.4438 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9778 -1.3032 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9839 2.1174 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5313 -0.2627 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2947 1.6882 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 -3.0546 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3189 4.3350 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7794 -2.0159 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 3.9048 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 -1.8505 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6350 -3.4191 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 5.2378 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3121 -2.2683 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0229 1.6767 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0325 -0.9512 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6760 -0.9638 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3517 -2.4039 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 -1.0412 -4.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6096 -1.8861 -4.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 0.7015 2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 -1.7255 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 2.3057 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8619 4.7351 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9135 3.7747 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3927 4.4008 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 3.2078 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2502 2.0669 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6317 3.7628 3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 34 1 0 0 0 0
3 41 1 0 0 0 0
4 34 2 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
8 59 1 0 0 0 0
9 25 1 0 0 0 0
9 67 1 0 0 0 0
9 68 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 49 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 25 2 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 50 1 0 0 0 0
20 28 1 0 0 0 0
20 51 1 0 0 0 0
21 29 1 0 0 0 0
21 52 1 0 0 0 0
22 30 2 0 0 0 0
22 53 1 0 0 0 0
23 31 2 0 0 0 0
23 54 1 0 0 0 0
24 27 2 0 0 0 0
24 34 1 0 0 0 0
26 35 2 0 0 0 0
26 36 1 0 0 0 0
27 37 1 0 0 0 0
28 32 2 0 0 0 0
28 55 1 0 0 0 0
29 33 2 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 33 1 0 0 0 0
31 58 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
35 38 1 0 0 0 0
35 62 1 0 0 0 0
36 39 2 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
M CHG 2 5 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3
4.3 InChlKey
ZKFQEACEUNWPMT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C
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
