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
-3.6908 0.5871 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 1.5697 -0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 3.0733 0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 -2.3732 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3428 0.5043 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 -0.7041 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -0.3858 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3280 0.7060 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -0.1268 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 -1.8615 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0299 -1.7135 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4061 1.1990 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4745 -0.7968 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7841 -0.7308 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8590 2.0191 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 -1.1874 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4951 2.2648 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 -0.7639 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 0.5945 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4272 -1.7059 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.0218 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7541 -1.2760 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0479 0.0865 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7809 -2.8560 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 -2.5796 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1421 -0.7411 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1615 0.0446 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0376 -1.7273 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9536 -0.6230 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3124 -1.6621 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4624 0.1087 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 3.2857 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 -2.7721 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 2.0855 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 -2.0089 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 3.9016 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3612 1.4765 0.0399 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 12 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 16 2 0 0 0 0
5 23 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 11 1 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 17 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 17 2 0 0 0 0
16 18 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
4.2 InChl
InChI=1S/C18H14O5/c1-18(2)6-5-11-15-14(8-12(20)17(11)23-18)22-13-7-9(19)3-4-10(13)16(15)21/h3-8,19-20H,1-2H3
4.3 InChlKey
GQAYMLKLFVVQQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C=C4)O)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 |
| 元宝草 |
Sampson StJohn’swort |
Hypericum sampsonii |
7. 相关靶点
8. 相关疾病
