3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-0.7534 -1.5011 0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 2.6001 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 2.5438 -0.1861 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6334 -1.4816 1.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6540 -0.5227 -0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4683 -1.7440 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 -3.7891 -0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 0.5900 0.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6339 1.3872 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 -0.7164 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 1.3758 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0331 0.5676 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 -0.8264 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 0.8972 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2793 1.1868 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 -1.6032 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 0.4050 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3375 -0.9868 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6213 -0.1044 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 1.4608 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8564 -0.5204 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4393 0.0272 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8192 1.0212 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7699 1.0579 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0078 -3.0606 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7704 -1.4781 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 3.2143 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 0.3786 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 1.3588 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 2.4529 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 -1.3403 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 -0.5488 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1817 -0.5394 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 2.2412 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 1.4496 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7080 2.0131 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4632 0.4407 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2059 1.2317 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 -3.5157 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8818 -2.4795 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6691 -1.2439 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2564 -2.6527 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 4.2834 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8770 2.8608 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6101 3.0717 1.4226 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 15 1 0 0 0 0
3 27 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 18 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 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 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 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 24 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-methoxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde
4.2 InChl
InChI=1S/C20H18O7/c1-10-17(22)13(7-21)20-16(19(10)24-2)18(23)12(8-25-20)5-11-3-4-14-15(6-11)27-9-26-14/h3-4,6-7,12,22H,5,8-9H2,1-2H3
4.3 InChlKey
QPCIWGFEBZQOQN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1OC)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
