3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.7741 1.6105 -0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7492 -2.4786 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3089 -2.4786 0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 3.0248 -0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4738 1.7632 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1051 -2.1128 1.5092 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7262 0.8517 0.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 -0.4376 -0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6770 -1.2375 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2482 0.8204 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7342 -1.2560 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9914 -0.4788 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9372 0.9129 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 -0.6892 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2163 -1.1226 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1079 1.6648 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 -0.3669 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3314 1.0238 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6697 -1.1560 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6047 0.2874 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 -1.0450 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 -0.6369 1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8525 0.8064 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5090 0.3443 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 -3.2180 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 3.7514 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2722 1.8529 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7763 -0.1643 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 -1.2322 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -2.3044 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 1.4674 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0508 0.5908 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1109 0.6484 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6017 -1.9653 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 -0.4130 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1575 -1.2879 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4295 -0.9962 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 1.5641 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2512 2.7000 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2998 -4.2719 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 -2.8836 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5377 -3.1245 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1461 -2.1499 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 3.5113 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 3.5339 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8921 4.8192 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4620 1.4617 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2417 2.1429 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6487 2.7532 -0.2668 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 25 1 0 0 0 0
4 16 1 0 0 0 0
4 26 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 43 1 0 0 0 0
7 24 1 0 0 0 0
7 27 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 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
17 18 2 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 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 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
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-5,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H22O7/c1-10-16(22)20(26-4)19-15(18(10)25-3)17(23)12(9-27-19)7-11-5-6-13(24-2)8-14(11)21/h5-6,8,12,21-22H,7,9H2,1-4H3
4.3 InChlKey
BWBMGXRBGCGOPN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1OC)C(=O)C(CO2)CC3=C(C=C(C=C3)OC)O)OC)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
