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
-1.2811 -1.2160 -0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8719 0.7813 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 2.4075 -0.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 -2.9608 -0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2672 0.6001 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 1.4695 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 -0.7295 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 -1.5597 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 1.1095 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 0.2912 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3585 -1.0411 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5425 2.1966 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7547 -2.9362 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8289 2.0993 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 -3.3896 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 -2.5300 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4524 2.8570 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 1.1835 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2463 1.3672 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 2.2339 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5240 0.8928 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -1.6677 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9072 2.8867 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 -3.5858 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 -4.4159 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 3.5152 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 3.4785 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8387 2.1642 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3387 0.5563 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2482 0.5013 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 1.7748 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 2.5701 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2663 1.7495 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2263 0.6160 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 2.1999 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 24 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 25 1 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 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
7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
4.2 InChl
InChI=1S/C15H16O4/c1-9(2)4-6-11-14(17)12(18-3)8-10-5-7-13(16)19-15(10)11/h4-5,7-8,17H,6H2,1-3H3
4.3 InChlKey
IIEIJMSDKBAFFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=CC(=C1O)OC)C=CC(=O)O2)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 |
| 广金钱草 |
Wallich Madder |
Rubia wallichiana |
7. 相关靶点
8. 相关疾病
