3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-3.6801 -0.5223 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8648 1.0913 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 -3.6505 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 -2.7423 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5572 3.2039 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 0.8160 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3946 0.3407 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3254 -0.7047 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0201 0.0361 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1994 1.9296 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 -1.2987 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8825 1.7147 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1034 0.9320 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0796 0.9286 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8973 -2.0354 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 -2.3361 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8362 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 -0.4536 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 0.8295 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0610 1.9376 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1372 -0.6411 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4445 1.7568 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 0.4693 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5623 2.9547 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 2.5450 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 0.8099 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 1.8982 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8601 0.1386 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5922 1.8949 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4699 0.8037 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8359 0.1354 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 -2.8401 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5741 -1.6357 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 2.6108 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0589 0.3313 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 -3.7419 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 3.8389 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 17 2 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one
4.2 InChl
InChI=1S/C18H14O5/c1-18(2)7-6-9-13(23-18)8-12(20)14-15(21)10-4-3-5-11(19)16(10)22-17(9)14/h3-8,19-20H,1-2H3
4.3 InChlKey
XWRLBJDPJRDNKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C
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 |
| 遍地锦 |
Wight’s StJohn’swort Equivalent plant: Hypericum e |
Hypericum wightianum |
7. 相关靶点
8. 相关疾病
