3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-1.1106 1.3811 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2020 -2.7980 0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 0.4321 -1.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2367 3.3661 0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0532 -0.7059 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 0.0115 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 -0.0373 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -0.5904 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 -2.0614 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2941 -1.9495 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1097 -2.6820 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 0.5540 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 0.2177 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 1.5145 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4114 1.2981 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2491 2.1745 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 1.8493 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 -3.4348 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 1.4605 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9275 -0.7379 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 0.7658 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -2.4514 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1071 -3.7392 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4309 -0.2474 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3755 2.1242 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 2.5590 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 1.0415 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0895 2.3765 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 -3.7075 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 -4.3474 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2108 -2.7787 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 2.0013 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 1.0725 2.0627 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 18 1 0 0 0 0
3 12 2 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 20 1 0 0 0 0
7 21 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
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-8-(3-methyl-2-oxobut-3-enyl)chromen-2-one
4.2 InChl
InChI=1S/C15H14O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7H,1,8H2,2-3H3
4.3 InChlKey
IISMOXLSZASLDD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)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
| 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] |
| 小叶九里香 |
Littleleaf Common Jasminorange |
Murraya paniculata var. exotica |
7. 相关靶点
8. 相关疾病
