3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-0.9494 -1.3623 0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 2.7392 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4694 -1.6134 0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 2.7945 0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5076 -0.5512 -0.9549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 -1.3921 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2602 -3.5159 -0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3847 0.6832 0.1109 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5547 1.3910 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 -0.6618 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8816 1.5157 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1498 0.7605 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1097 -0.6357 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 0.8967 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3724 1.4339 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2936 -1.3582 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5543 0.7050 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4984 -0.1731 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4811 1.5183 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 -0.6875 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7182 -0.5927 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3111 0.0138 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7169 1.0736 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8687 1.4161 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2651 -2.8160 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 -1.5816 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5783 0.5375 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 1.2919 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 2.4739 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 -1.3164 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1490 -0.5568 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 -0.6571 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 2.3503 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 1.5484 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9214 2.0266 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7245 0.7344 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0140 2.0514 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 -3.3017 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6807 -2.5535 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5095 -1.4146 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3459 3.1187 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5024 -2.3068 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 20 1 0 0 0 0
6 42 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
17 20 2 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 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-oxo-2,3-dihydrochromene-8-carbaldehyde
4.2 InChl
InChI=1S/C19H16O7/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/h2-3,5-6,11,21-22H,4,7-8H2,1H3
4.3 InChlKey
AQUXTCZWTTUERG-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
