3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
4.3709 0.3207 0.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1102 1.4213 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9313 -2.9058 0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 3.4725 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4107 1.0384 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 -0.7349 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 0.3962 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 0.0407 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2115 -0.1322 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 2.4893 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8808 0.9915 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4755 -0.5151 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1701 -2.1025 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -1.8869 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -2.6775 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6400 0.3526 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 1.6592 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2109 2.2711 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 -3.4985 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7725 0.3645 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 -0.1236 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6560 3.0917 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 2.9568 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 2.5407 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 1.4266 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 1.5390 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 -0.0428 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5108 -2.3539 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 -3.7440 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6080 -0.0766 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2341 0.7559 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 2.3132 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1719 -4.0733 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4096 -2.7339 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 -4.1795 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 31 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 2 0 0 0 0
7 9 2 0 0 0 0
7 20 1 0 0 0 0
8 12 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 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
4. 国际命名与标识
4.1 IUPAC Name
8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H16O4/c1-15(2,17)9-8-11-12(18-3)6-4-10-5-7-13(16)19-14(10)11/h4-9,17H,1-3H3/b9-8+
4.3 InChlKey
MDKAWXCQYALXRL-CMDGGOBGSA-N
4.4 Canonical SMILES
CC(C)(C=CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
4.5 lsomeric SMILES
CC(C)(/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC)O
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 |
| 小叶九里香 |
Littleleaf Common Jasminorange |
Murraya paniculata var. exotica |
7. 相关靶点
8. 相关疾病
