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
-2.5195 0.9328 0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1837 0.1834 1.9872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 2.4903 1.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 -1.9071 -2.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 -1.0165 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2746 2.2488 -1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 -0.9203 -1.9931 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 -3.0326 -2.1878 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 0.5452 0.6788 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3256 1.5927 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0385 0.6267 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0743 -0.8317 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 2.3647 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2886 1.4460 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 -1.4186 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6098 1.7446 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 -1.6475 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8813 3.3829 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 -0.1788 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6078 1.5736 -1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7595 -2.7613 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 -2.9550 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 -3.5607 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 0.9680 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9123 -0.0586 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8612 0.7064 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -0.5174 2.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 0.7631 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4934 2.8426 -2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 -1.2715 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 3.1338 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 3.4416 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4288 4.3784 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 1.1677 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4279 1.0587 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 2.6282 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 -3.5152 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 -4.5591 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0411 1.9641 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 0.1529 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9059 -0.0672 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6924 -1.0637 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 1.4567 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 -0.2686 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 0.7330 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 -1.5880 2.7644 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1697 -0.3384 2.3263 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1517 -0.1358 3.7699 H 1 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
M ISO 3 46 2 47 2 48 2
4. 国际命名与标识
4.1 IUPAC Name
3-O-propan-2-yl 5-O-(trideuteriomethyl) 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/i5D3
4.3 InChlKey
HMJIYCCIJYRONP-VPYROQPTSA-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
[2H]C([2H])([2H])OC(=O)C1=C(NC(=C(C1C2=CC=CC3=NON=C32)C(=O)OC(C)C)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
