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
1.0592 0.7450 1.9466 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0901 0.5242 0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 1.0110 3.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 -0.1161 -1.6085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 -3.9528 -2.3057 O 0 5 0 0 0 0 0 0 0 0 0 0
0.5748 -1.8129 -2.7954 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 2.6807 -0.8263 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 -0.9805 1.5624 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2159 -2.7688 -2.0659 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.2096 0.4750 0.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9749 1.3356 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0666 1.0285 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 -0.9334 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 2.3712 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 2.0668 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 1.0160 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 -1.1944 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2014 -1.9806 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 3.2519 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3856 0.4052 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 2.6517 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 0.1377 2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 0.4125 3.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 -2.5025 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 -3.2888 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4626 -0.9480 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 -3.5497 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3178 0.0812 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2364 -2.2544 2.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4490 0.7101 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0524 0.4062 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4054 -0.0394 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3150 1.6636 -1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 1.3597 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0497 1.9885 -2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 0.4952 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 3.4533 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6729 -0.3716 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 -1.7932 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2929 3.0752 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0771 3.1266 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2698 4.3052 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8349 2.4429 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3958 2.2672 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 3.7386 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0211 -0.0310 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6395 1.0565 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 -0.4414 3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 1.2697 3.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 -4.1038 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 -0.7838 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 -1.9116 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 -4.5809 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 -2.3368 2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 -2.4012 2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 -3.0910 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4402 0.4645 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1525 -0.0818 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8688 0.1228 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3510 -1.1159 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0118 0.4570 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1958 2.1524 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 1.6036 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 2.7289 -3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 32 1 0 0 0 0
3 16 2 0 0 0 0
4 20 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 37 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
9 24 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 36 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
17 24 1 0 0 0 0
17 38 1 0 0 0 0
18 25 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
25 27 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
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 33 1 0 0 0 0
30 57 1 0 0 0 0
31 34 2 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
33 62 1 0 0 0 0
34 35 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
4.3 InChlKey
ZBBHBTPTTSWHBA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])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
