3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
1.8871 2.4730 -1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 1.8993 -2.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5234 -1.7324 -0.5307 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7288 -2.4685 1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 -2.3275 1.8967 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4433 -0.7849 2.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3515 0.9629 -0.3567 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9538 2.4297 -1.0336 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8904 1.8420 1.6048 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1793 -1.5787 1.8696 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.7076 1.8590 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3563 0.4108 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 2.9811 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 1.5329 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0739 -0.1077 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2334 3.5010 -1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3479 0.3879 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -1.3013 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 2.9781 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 -0.2400 2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 -1.3581 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0434 1.4698 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -2.3389 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 0.0251 -0.4677 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8043 1.4967 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1865 -0.3169 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0819 1.9716 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1306 2.3231 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0225 -0.8611 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9886 0.2141 2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 -2.4522 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2113 1.9239 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6490 -3.4331 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4481 0.5751 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6840 1.2961 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8196 -3.4898 -2.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 3.7686 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 -0.8089 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7489 -1.7365 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8329 -1.6383 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3248 0.3229 2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0464 -1.6319 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6239 -2.5595 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 -2.5071 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2123 -2.9713 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 2.3282 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 1.3051 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 -0.1618 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -0.2225 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 3.6310 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 3.5928 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2899 2.0878 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 1.0565 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4334 -0.4856 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 3.9837 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 4.2744 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 2.2013 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 3.8110 -2.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2893 -1.0849 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2468 -0.5646 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7126 1.9718 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4977 -2.3180 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 -0.1386 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3570 -0.2752 3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6578 -2.4944 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7551 2.7639 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9259 -4.2416 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1033 2.4831 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5941 1.6490 2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0071 -4.3414 -2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 3.8736 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 4.2121 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5642 4.3693 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3922 -0.1228 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 -1.7890 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0634 1.1259 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8848 -0.6135 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7179 0.2970 3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4112 -3.2413 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 -3.1654 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7297 -2.9223 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4990 -3.8006 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -3.1235 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 27 1 0 0 0 0
2 27 2 0 0 0 0
3 40 1 0 0 0 0
3 45 1 0 0 0 0
4 40 2 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 28 1 0 0 0 0
9 34 1 0 0 0 0
9 68 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 54 1 0 0 0 0
16 19 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 30 1 0 0 0 0
20 59 1 0 0 0 0
21 31 1 0 0 0 0
21 60 1 0 0 0 0
22 32 2 0 0 0 0
22 61 1 0 0 0 0
23 33 2 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
24 63 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 34 2 0 0 0 0
26 40 1 0 0 0 0
28 37 1 0 0 0 0
29 38 2 0 0 0 0
29 39 1 0 0 0 0
30 35 2 0 0 0 0
30 64 1 0 0 0 0
31 36 2 0 0 0 0
31 65 1 0 0 0 0
32 35 1 0 0 0 0
32 66 1 0 0 0 0
33 36 1 0 0 0 0
33 67 1 0 0 0 0
34 41 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 42 1 0 0 0 0
38 74 1 0 0 0 0
39 43 2 0 0 0 0
39 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
45 83 1 0 0 0 0
M CHG 2 5 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3/t32-/m1/s1
4.3 InChlKey
ANEBWFXPVPTEET-JGCGQSQUSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC
4.5 lsomeric SMILES
CC1=C([C@H](C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC
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
