3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
1.5536 1.9637 -0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8217 -1.8393 0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7934 0.1413 1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9888 -2.8480 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 -1.5709 -1.5230 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4611 -0.2096 1.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 2.3234 1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 0.7718 -2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 0.7771 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 -0.4529 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7734 0.6394 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 0.7896 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 -0.5179 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4597 -1.6169 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 -1.5287 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4915 0.8748 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2244 -0.6278 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 1.8878 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 -0.2858 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2465 -0.6984 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 1.7959 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8015 0.4325 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3650 1.6965 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5164 -2.7686 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8003 -1.2996 1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0374 2.1706 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 -0.0229 -2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 1.6970 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 -1.5292 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1058 2.8797 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 2.7802 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8051 2.5849 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 -3.2824 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4850 -2.5687 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9785 -3.4437 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 -1.6925 2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7955 -1.6333 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4142 3.0570 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6050 -3.5587 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7893 0.7014 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 13 2 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 18 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
14 15 1 0 0 0 0
15 19 2 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxochromene-8-carbaldehyde
4.2 InChl
InChI=1S/C19H14O7/c1-9-16(21)12(6-20)19-15(17(9)22)18(23)11(7-24-19)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-7,21-22H,4,8H2,1H3
4.3 InChlKey
MNAZQDBGIVJQLS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C=O)O
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 |
| 麦冬 |
Liriope Equivalent plant: Liriope spicata var prol |
Ophiopogon japonicus |
7. 相关靶点
8. 相关疾病
