3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-3.3424 0.7434 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3562 0.7205 0.0873 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 -3.4860 -0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5614 -3.3601 -0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 2.2283 0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0943 1.0566 0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9910 2.1636 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 0.6675 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2120 -0.0238 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6338 0.0983 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 -0.0331 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -1.4186 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 -1.4242 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -2.1222 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 2.8358 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3618 2.6203 1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6186 -1.4098 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 -2.1264 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 2.7717 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3759 0.6646 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3528 0.5265 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 -2.1422 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6973 -1.3178 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0686 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 0.8708 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 3.5552 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9628 -1.9095 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9725 0.2847 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 -1.1027 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 2.6781 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 3.9292 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 2.6437 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 2.3468 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 3.7095 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 2.1763 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5729 -1.9297 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 -3.2039 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6734 2.4977 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3996 0.2808 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4221 1.7591 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 0.4163 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3750 0.1355 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8084 0.1785 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 1.6191 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2413 3.8925 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 3.9075 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 -2.9877 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -3.8298 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0814 -1.5694 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 2.4320 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8773 0.4801 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 48 1 0 0 0 0
4 22 2 0 0 0 0
5 25 1 0 0 0 0
5 50 1 0 0 0 0
6 28 1 0 0 0 0
6 51 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 26 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
25 28 2 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3
4.3 InChlKey
XRVLGJCHUWXTDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)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 |
| 狗脊 |
Cochinchina Cudrania |
Cudrania cochinchinensis |
| 海棠果 |
Kalofilum |
Calophyllum inophyllum |
| 合欢皮 |
Silktree Albizia Bark |
Albizzia julibrissin |
| 黄牛木 |
Common Oxwood |
Cratoxylum cochinchinense |
| 乱也藤黄 |
Ovateleaf Garcinia |
Garcinia ovalifolia |
| 桑澄 |
Osage Orange |
Maclura pomifera |
7. 相关靶点
8. 相关疾病
