3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
2.0727 1.0941 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9166 -0.0016 0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0845 -3.2227 0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3258 -1.3738 0.1345 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4207 0.5806 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 0.2217 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1294 -1.1151 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 0.8556 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4671 0.0505 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 -0.9248 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 -1.7069 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 -2.0001 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 1.1314 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1533 1.1520 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7299 0.6693 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4555 2.2562 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4946 -2.2482 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 2.0594 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7139 2.8531 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5336 -0.3308 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5126 -1.3796 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 -2.7851 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9794 2.2255 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0970 0.8459 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 0.7690 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 2.2465 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 0.8047 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 0.8674 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4142 2.9078 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 -1.9802 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1948 -3.2827 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9864 -2.2727 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 2.5309 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 3.9352 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8059 -0.4800 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2113 0.4805 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1270 -1.2400 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 12 2 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-2,2,6-trimethylpyrano[3,2-c]quinolin-5-one
4.2 InChl
InChI=1S/C16H17NO3/c1-16(2)9-8-11-14(20-16)10-6-5-7-12(19-4)13(10)17(3)15(11)18/h5-9H,1-4H3
4.3 InChlKey
SYNIFQKDJZQOLI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C3=C(C(=CC=C3)OC)N(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 |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
| 花椒 |
Pricklyash Peel |
Pericarpium Zanthoxyli |
7. 相关靶点
8. 相关疾病
