3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-4.5754 -0.1609 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 -2.6027 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 0.2577 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4719 1.7824 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9839 -0.5851 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8297 0.8622 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6094 0.7577 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3774 -0.4335 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2501 -1.3945 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 -0.9498 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 1.9632 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7349 -0.6791 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 0.4342 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7353 -2.3747 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 1.7406 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 1.4113 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 0.9695 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4051 -1.0861 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2740 2.9747 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 -1.7081 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3545 -2.8842 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8231 -2.4935 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 -2.8841 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7228 2.5939 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 2.2765 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4727 0.5858 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3303 1.5677 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3303 1.5681 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 -1.0409 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1073 -1.6188 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 -1.6197 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 9 2 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 7 2 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7-dimethoxy-4-methylindeno[1,2-b]pyridin-5-one
4.2 InChl
InChI=1S/C15H13NO3/c1-8-12(19-3)7-16-14-10-5-4-9(18-2)6-11(10)15(17)13(8)14/h4-7H,1-3H3
4.3 InChlKey
GAXRUNHLAZSQQN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=NC=C1OC)C3=C(C2=O)C=C(C=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
