3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
2.1533 -2.2676 0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 -1.4432 1.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1081 3.0297 -2.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2562 1.1648 -2.4992 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 3.1009 4.1025 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.3004 1.3919 2.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5344 -3.3149 1.6612 N 0 0 1 0 0 0 0 0 0 0 0 0
4.2513 0.2483 -2.4363 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4038 2.2504 3.1827 N 0 3 0 0 0 0 0 0 0 0 0 0
1.9780 -3.2078 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 -4.0101 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 -2.3396 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1558 -1.5979 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 -0.5600 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 0.3248 -0.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8287 -2.4166 2.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 -4.0939 1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2746 -0.5630 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -4.2691 1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4234 0.5770 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1956 -1.1964 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 1.0396 -2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 -1.4633 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3157 -0.5447 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 1.3325 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 0.9854 -2.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 1.8389 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3932 -1.5871 -2.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2750 0.3559 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5762 -1.3875 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5868 -1.3361 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 1.3236 1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 2.2776 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8201 1.7262 -2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 1.6798 -4.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 2.2597 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1472 2.8799 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9716 -2.1690 -3.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 1.3969 2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1546 -1.9694 -2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 3.2139 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9991 2.6588 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3521 -2.3603 -3.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 3.2048 2.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0058 3.8361 -3.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 -4.3410 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 -4.9244 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 -2.8346 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 -1.5931 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 -1.0992 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 -2.2849 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -0.0745 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 -0.3253 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -3.0465 3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 -1.5314 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 -2.0653 3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0372 -4.9838 2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1086 -3.6225 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5050 -4.4322 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 -3.8212 2.3330 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9541 -4.7086 0.8755 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3350 -5.0930 2.4874 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0521 0.2421 -3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7003 2.0253 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 -1.4445 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 -0.6167 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2336 -1.1198 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8021 -1.8835 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5464 -2.0774 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 -0.6632 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0495 0.5850 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8212 2.3071 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7584 1.0185 -4.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3147 1.9637 -4.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8920 2.5789 -4.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 3.8624 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 -2.4733 -4.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7289 1.2243 2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2289 -2.1233 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 3.9498 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6130 3.4691 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 -2.8146 -4.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 3.9490 3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 3.4644 -3.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7662 3.8454 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 4.8573 -3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 23 1 0 0 0 0
2 23 2 0 0 0 0
3 34 1 0 0 0 0
3 45 1 0 0 0 0
4 34 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 63 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 52 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 27 2 0 0 0 0
20 29 1 0 0 0 0
21 28 2 0 0 0 0
21 30 1 0 0 0 0
22 26 2 0 0 0 0
22 34 1 0 0 0 0
24 31 1 0 0 0 0
25 32 2 0 0 0 0
25 33 1 0 0 0 0
26 35 1 0 0 0 0
27 37 1 0 0 0 0
27 64 1 0 0 0 0
28 38 1 0 0 0 0
28 65 1 0 0 0 0
29 39 2 0 0 0 0
29 66 1 0 0 0 0
30 40 2 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 36 1 0 0 0 0
32 71 1 0 0 0 0
33 41 2 0 0 0 0
33 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 44 2 0 0 0 0
37 42 2 0 0 0 0
37 76 1 0 0 0 0
38 43 2 0 0 0 0
38 77 1 0 0 0 0
39 42 1 0 0 0 0
39 78 1 0 0 0 0
40 43 1 0 0 0 0
40 79 1 0 0 0 0
41 44 1 0 0 0 0
41 80 1 0 0 0 0
42 81 1 0 0 0 0
43 82 1 0 0 0 0
44 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
M CHG 2 5 -1 9 1
M ISO 3 60 2 61 2 62 2
4. 国际命名与标识
4.1 IUPAC Name
5-O-[1-[3,3-diphenylpropyl(trideuteriomethyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3/i5D3
4.3 InChlKey
ZDXUKAKRHYTAKV-VPYROQPTSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCC(C1=CC=CC=C1)C2=CC=CC=C2)CC(C)(C)OC(=O)C3=C(NC(=C(C3C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC)C)C
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
