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
-2.0110 2.4625 -0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9813 3.4515 -0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4154 -1.4055 -1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5086 -3.0893 -0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 -2.5953 0.2137 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.3322 -1.9498 1.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 0.9526 -0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8197 2.4473 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 0.4813 2.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 -2.0546 0.5954 N 0 3 0 0 0 0 0 0 0 0 0 0
2.5245 1.1274 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4015 0.9723 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 2.4264 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 2.2707 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0677 -0.2869 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 3.6878 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1538 -0.3270 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6225 -0.5794 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 3.4903 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5548 -1.5484 -1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8794 -0.0967 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7486 0.8576 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 -1.3304 2.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 0.2120 -0.5015 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9914 1.4603 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1730 -0.8029 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 2.5850 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 1.5313 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 -0.4397 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5505 -1.5852 -2.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3880 -0.3649 2.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7444 0.8207 -2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -1.5988 3.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4841 -0.6381 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1451 -0.4007 -3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6394 -1.1157 3.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0403 2.6858 2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 -0.9399 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 -0.5447 -2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7056 -1.9192 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3031 -1.5901 2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9369 -1.5452 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 -1.1495 -2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 -1.6501 -1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0016 -2.3747 -2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8329 0.2924 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 1.2437 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9675 0.9063 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 0.1174 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 2.4887 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 3.2899 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 2.2142 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 3.1193 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3883 -1.1216 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 3.9722 0.9128 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6282 4.5222 -0.5212 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7895 4.4426 -0.8878 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0652 3.1977 -1.9225 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1005 -2.4787 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4861 0.5096 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4720 1.8242 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8997 -1.7265 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8561 0.5611 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8630 -2.5362 -3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3645 0.0150 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2104 1.7424 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8010 -2.1855 4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 0.5678 3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9209 -0.4294 -3.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 -1.3239 4.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4387 2.3468 3.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 3.4918 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9732 3.1115 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3756 -0.8530 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3840 -0.1598 -3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1026 -1.0479 2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7848 -2.3756 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6713 -2.0707 3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -1.2303 -3.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 -2.1143 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2214 -2.9832 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7065 -3.0052 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5459 -1.8402 -3.2499 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
M ISO 4 55 2 56 2 57 2 58 2
4. 国际命名与标识
4.1 IUPAC Name
5-O-[2-(4-benzhydrylpiperazin-1-yl)-1,1,2,2-tetradeuterioethyl] 3-O-methyl (4S)-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-/m0/s1/i21D2,22D2
4.3 InChlKey
ANEBWFXPVPTEET-IXXXVMGUSA-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
[2H]C([2H])(C([2H])([2H])OC(=O)C1=C(NC(=C([C@@H]1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
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
