3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.1490 2.7336 0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3273 -1.8347 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 0.8874 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0116 -0.9814 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1964 0.5209 0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5273 -0.8524 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -0.5466 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 0.8510 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 1.5218 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 0.8114 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 -1.4475 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 1.3271 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 0.2104 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 -0.9566 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 0.4213 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 0.8889 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8474 -1.0584 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6925 0.2533 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0782 -1.6068 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8773 -2.3633 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3749 1.2208 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 0.5517 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 -1.5424 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8207 -1.3101 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 1.9373 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9123 0.5591 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7866 -2.5117 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 2.3924 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2942 1.8808 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1464 -1.6125 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4548 0.7369 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3549 -2.5954 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2755 -1.5599 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1202 -2.9304 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6958 -3.0383 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3944 0.3433 -1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 2.0255 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4010 1.5672 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 18 2 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dimethoxy-2-(pyridin-4-ylmethyl)-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C17H17NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h3-6,9-10,13H,7-8H2,1-2H3
4.3 InChlKey
RGPDMDJBVKHZFW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC(C2=O)CC3=CC=NC=C3)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
