3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-5.0229 -0.6874 1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4544 -1.4183 -0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7143 -1.2248 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 0.9210 2.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0838 1.5019 -0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 -0.9764 0.7937 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 1.5477 -0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3687 1.2234 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 2.1884 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1655 -0.1291 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 0.7571 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4118 -0.5465 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9691 0.3851 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 0.7968 -1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 -0.1011 -1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 0.9715 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 1.2564 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8369 -1.5027 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 -1.4490 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4832 -0.7010 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2243 0.7503 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 -1.8941 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7515 -1.6692 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 2.9922 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 2.6597 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9683 1.0740 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0091 1.1631 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 1.5021 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -0.4326 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6793 2.3145 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6213 -2.5111 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8811 -1.1834 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7571 -2.5470 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 -1.7150 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 -1.7654 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5036 -2.9431 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 -2.0576 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5604 -0.8459 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0344 -2.4801 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 29 1 0 0 0 0
17 21 1 0 0 0 0
17 30 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide
4.2 InChl
InChI=1S/C16H16N2O5/c1-18-8-15(21-2)12(19)6-11(18)16(20)17-7-10-3-4-13-14(5-10)23-9-22-13/h3-6,8H,7,9H2,1-2H3,(H,17,20)
4.3 InChlKey
YBRGNMDBEXAQHX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C(=O)C=C1C(=O)NCC2=CC3=C(C=C2)OCO3)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
