3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 0 0 0 0 0 0999 V2000
-1.4370 2.6717 -0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3714 -2.4281 -0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4156 -0.0494 0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 2.6738 0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2836 -3.4418 0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1811 1.4806 -0.9818 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -1.1453 -1.8483 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 -0.1899 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 0.7159 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 -1.6780 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 0.0586 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 0.2149 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 -2.0850 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1077 0.5474 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3712 -0.2104 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 2.1318 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8929 -2.6303 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7564 1.0145 -2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 -3.5138 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 0.7670 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2191 0.0094 3.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0133 0.8392 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 0.4981 3.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5573 0.1985 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 0.2766 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2017 -0.1644 -2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6953 -0.6827 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9286 1.6762 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2385 4.0562 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -3.2854 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 0.6648 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 4.5145 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 -3.5049 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 0.0507 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4461 -1.4861 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 -0.5917 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7097 0.7461 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6194 2.0939 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8283 0.8074 -3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0751 -3.8155 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3573 -4.2159 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2414 -3.6240 -2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 1.1522 3.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0411 -0.1998 4.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 1.5737 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 0.6702 4.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 -0.4585 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7037 -1.1394 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5483 0.5536 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1082 -0.2218 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4120 -1.7410 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9210 -0.4566 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6095 -0.5496 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2761 2.3516 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9143 2.0050 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9381 1.8483 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2019 4.1887 0.4653 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0679 4.6428 -1.0324 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9411 -4.2586 0.5561 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7570 -2.8042 1.1779 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2438 5.5740 -1.0325 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0565 4.3602 -2.3212 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9063 3.9345 -0.8416 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2595 -4.1373 -0.3107 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9087 -2.5491 -1.0324 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0802 -3.9783 -1.6348 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 29 1 0 0 0 0
2 17 1 0 0 0 0
2 30 1 0 0 0 0
3 24 1 0 0 0 0
3 31 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 31 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
14 22 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 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
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 31 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 32 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 33 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
M ISO 8 57 2 58 2 59 2 60 2 61 2 62 2 63 2 64 2
M ISO 2 65 2 66 2
4. 国际命名与标识
4.1 IUPAC Name
bis(1,1,2,2,2-pentadeuterioethyl) 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+/i1D3,2D3,8D2,9D2
4.3 InChlKey
GKQPCPXONLDCMU-HBSDPXTRSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OC(=O)C1=C(NC(=C(C1C2=CC=CC=C2/C=C/C(=O)OC(C)(C)C)C(=O)OC([2H])([2H])C([2H])([2H])[2H])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
