3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.9588 -1.4756 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7877 2.6241 0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 -2.7909 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 2.7327 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6662 -1.4219 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 2.2167 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5549 -0.9282 -0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4286 0.5321 0.2453 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5985 1.2506 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0972 -0.7622 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8166 1.3990 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 0.6716 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 -0.7259 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9211 0.6793 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 1.3698 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2958 -1.4269 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 0.6636 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 -0.7315 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 1.1914 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -0.3651 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7945 1.4002 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7983 0.6502 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6975 -0.9065 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3603 -0.3988 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 -3.4480 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0713 -1.9996 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 0.3150 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 1.1812 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5864 2.3319 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9527 -1.4424 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1838 -0.5861 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9738 -0.7627 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8084 1.9564 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6659 0.7379 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9464 2.0903 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3154 1.0452 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0780 -1.7177 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2304 3.0674 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 -2.3728 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0827 2.2795 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -3.2163 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 -3.1584 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 -4.5267 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2844 -1.6786 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0256 -2.2982 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4151 -2.8760 0.0685 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 16 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 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 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-6-methyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C19H20O7/c1-9-15(21)14-17(23)11(8-26-18(14)19(25-3)16(9)22)6-10-4-5-12(24-2)7-13(10)20/h4-5,7,11,20-22H,6,8H2,1-3H3
4.3 InChlKey
FMFZMWWKEGLLRS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C(=C1O)OC)OCC(C2=O)CC3=C(C=C(C=C3)OC)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
