3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
2.6726 0.6347 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2526 -0.8355 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3398 2.2589 1.5929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 -1.8581 -2.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 0.8381 2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 2.4888 -1.2918 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 -0.8225 -1.8992 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 -3.0392 -2.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 0.7015 0.8132 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5968 1.5991 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8738 0.9895 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1063 -0.7427 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 2.4270 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1249 1.8304 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0727 -1.3457 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 1.5576 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 -1.5862 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 3.3182 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9526 0.3450 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 2.1413 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2597 -2.7549 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 -2.9583 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 -3.5939 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 0.4762 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 0.0785 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 -0.5615 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 -1.5863 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 0.9269 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 3.1134 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 -1.1905 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 4.3661 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 3.0633 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 3.2339 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6984 3.2119 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2907 1.6009 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5286 1.8723 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 -3.5466 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8162 -4.6418 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 1.4299 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0465 -0.3345 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 0.9190 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 -0.6775 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7617 -0.6913 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 -0.2630 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2023 -1.5299 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4404 -2.5088 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2278 -1.0173 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 -1.8458 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 19 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 15 2 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-O-methyl 5-O-propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3
4.3 InChlKey
HMJIYCCIJYRONP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)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
