3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
0.5913 1.5209 -0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 -3.2043 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 -0.2431 0.9883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 3.7820 -0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 -0.8442 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2569 0.4463 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6510 -1.0687 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 0.6807 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5612 -1.9266 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3667 -0.4100 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 -1.7104 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -1.1035 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 2.0523 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 -0.2781 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2146 3.0647 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 2.8419 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9855 0.8440 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6645 -0.3709 1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2963 -3.8598 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6700 -0.2130 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -2.0289 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 -0.3523 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5000 -2.5583 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 -1.9070 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0309 2.2536 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 4.0914 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 0.9892 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0320 1.7920 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 0.6824 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 -1.2061 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6836 -0.5239 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 0.5478 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 -4.7235 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -3.2010 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3296 -4.2136 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7396 -1.1828 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 0.5759 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 -0.0078 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 2 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one
4.2 InChl
InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5,7-9H,6H2,1-4H3
4.3 InChlKey
CPXPWRXPEOMRNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)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 |
| 九里香 |
Common Jasminorange Equivalent plant: Murraya pani |
Murraya paniculata [Syn. Chalcas paniculata] |
| 前胡 |
root of Grand Hogfennel |
radix Peucedani |
| 铁锈色黄檀 |
Ferruginous Rosewood |
Dalbergia ferruginea |
7. 相关靶点
8. 相关疾病
