3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.7790 1.7869 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5714 -1.5141 -0.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7598 3.0462 -0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 -2.1156 -0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9554 -1.8311 0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1378 0.0826 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 0.7524 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4947 1.3917 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1926 -0.2430 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 0.4188 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5578 -0.5017 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1886 -0.9456 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 2.0633 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 2.3838 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 0.8414 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3673 0.0144 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 -1.4060 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 1.2845 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 -1.1636 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9115 -0.9572 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 0.3854 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7235 -1.5008 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9299 -2.2727 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1035 1.2964 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6484 -0.3031 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 3.4046 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 0.7853 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 -2.4546 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2497 2.3284 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1334 0.7445 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8085 -2.1118 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 3.8859 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7365 -0.6592 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7615 -1.7563 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2592 -2.3518 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2665 -2.1186 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 -3.1989 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 -2.4461 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7716 -1.3515 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 12 2 0 0 0 0
5 20 1 0 0 0 0
5 39 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
13 14 2 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 21 2 0 0 0 0
18 29 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 30 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-7-10(19)4-6-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3
4.3 InChlKey
FLWKTILHZPCXDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)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 |
7. 相关靶点
8. 相关疾病
