3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-2.4569 1.6063 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 3.5088 1.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9251 3.7218 0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 -2.0453 -0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2029 -3.0238 -1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1350 2.0022 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9191 0.0904 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 0.2041 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6849 1.2029 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 1.4182 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 -1.1880 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1767 1.1051 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 2.4196 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3056 -0.9515 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 2.5283 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7591 -0.7296 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2513 0.5389 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8330 -2.0430 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 1.4253 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6318 -1.7675 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6279 0.7720 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 -3.2311 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9985 0.9228 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0058 -1.5285 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5032 -0.2614 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 -4.0339 2.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 -3.8684 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6139 1.2878 -2.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7879 -0.0827 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 -1.7438 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 -0.9835 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5470 1.8328 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 0.1499 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4123 -1.6478 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 2.1702 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6969 -2.3260 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5766 -0.0931 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 4.2572 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 3.6108 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1536 -3.5323 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1397 -5.0137 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 -4.1821 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9549 -3.2831 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1438 -4.0185 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 -4.8461 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9951 2.0061 -3.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5998 1.7400 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7262 0.3972 -3.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -0.1158 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6514 -1.0842 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8557 0.1608 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 -3.0754 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1043 1.9723 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 15 1 0 0 0 0
3 39 1 0 0 0 0
4 14 2 0 0 0 0
5 20 1 0 0 0 0
5 52 1 0 0 0 0
6 21 1 0 0 0 0
6 53 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 19 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 25 2 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,5,8-tetrahydroxy-1,2-bis(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C23H24O6/c1-11(2)5-7-13-14(8-6-12(3)4)19(26)21(28)23-17(13)20(27)18-15(24)9-10-16(25)22(18)29-23/h5-6,9-10,24-26,28H,7-8H2,1-4H3
4.3 InChlKey
SHZLJVCQGYKZLS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C(C2=C1C(=O)C3=C(C=CC(=C3O2)O)O)O)O)CC=C(C)C)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 |
| 大叶藤黄 |
Yellowjuice Garcinia |
Garcinia xanthochymus |
7. 相关靶点
8. 相关疾病
