3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
1.5681 1.1298 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 -3.2566 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 -1.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 0.6648 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 0.2198 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7026 -1.1117 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 0.8060 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 -0.8357 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9360 -0.0397 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 -1.6561 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5933 1.2509 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 1.2498 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 -2.0394 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 2.2008 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 0.5335 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 -2.3289 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 2.7524 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 1.9185 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 -1.2550 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 -2.7299 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 0.8793 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 2.3423 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 1.0035 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6612 1.0023 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4932 2.3411 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 0.8772 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1551 2.8832 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 -0.0763 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 -2.1417 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 -3.3851 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5111 -2.1424 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4098 3.8308 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3909 2.3425 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 13 2 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 2 0 0 0 0
8 19 1 0 0 0 0
9 15 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2,6-trimethylpyrano[3,2-c]quinolin-5-one
4.2 InChl
InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3
4.3 InChlKey
RJZFGBNKPOVCHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 臭山羊 |
Japanese Orixa |
Orixa japonica |
| 地枫皮 |
Difengpi Bark |
Cortex Illicii |
| 防己 |
Root of Fourstamen Stephania |
Radix Stephaniae Tetrandrae |
| 关黄柏 |
Phellodendri Amurensis Cortex |
- |
| 黄柏 |
Amur Corktree Equivalent plant: Phellodendron chin |
Phellodendron amurense |
7. 相关靶点
8. 相关疾病
