3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 0 0 0 0 0 0999 V2000
-4.5178 2.4879 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 -2.2614 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9852 -2.3903 -0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9317 2.3161 -0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1112 -0.1152 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4727 -0.0809 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9276 -0.1095 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6554 -0.0618 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 -0.1321 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9878 -0.0154 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6278 -0.1067 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1740 -0.0346 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 -0.0424 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5037 0.0455 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1676 0.0433 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7241 0.0607 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 0.1136 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0469 0.1671 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 1.2614 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 -1.1972 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3977 -1.1825 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3769 1.2677 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9866 -0.0334 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0569 -1.0100 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 0.7506 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5204 0.8063 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5579 -0.9543 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9901 -0.9805 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9767 0.7845 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5742 0.8094 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 -0.9550 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 -1.0278 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 0.7324 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0573 -0.8726 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0287 0.8912 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6027 -0.9955 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 0.7599 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1473 -0.9514 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0966 0.8107 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0969 -0.9266 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 0.8295 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5835 -0.8067 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5141 0.9516 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0333 0.8935 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 -0.8272 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6420 0.9041 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7308 -0.8524 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8815 0.1727 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1816 -0.6800 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0914 1.0896 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9361 -0.0114 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6075 2.3778 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8222 -2.2153 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 52 1 0 0 0 0
2 20 2 0 0 0 0
3 21 1 0 0 0 0
3 53 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5-dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3
4.3 InChlKey
AMKNOBHCKRZHIO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
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 |
| 矮地茶 |
Japanese Ardisia Herb |
Ardisiae japonicae |
| 大尾摇 |
Indian Heliotrope |
Heliotropium indicum |
| 蜡烛果 |
Corniculate Aegiceras |
Aegiceras corniculatum |
| 石龙芮 |
- |
- |
| 朱砂根 |
Coral Ardisia |
Ardisia crenata |
7. 相关靶点
8. 相关疾病
