3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 0 0 0 0 0 0999 V2000
0.2900 0.0262 1.9065 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5961 0.2105 0.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 -1.6676 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 1.3494 -2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 1.8490 -0.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6439 -3.3389 -1.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1757 0.3764 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 1.2848 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4880 1.0827 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -0.9418 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 1.7111 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7875 1.6428 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 2.5390 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8938 2.4710 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2175 2.9191 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8975 -0.3186 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 -3.5028 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8246 0.7245 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -2.8596 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 3.8035 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 -1.1693 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 0.3439 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 -4.8225 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4520 -3.7126 1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6285 1.9684 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 1.4031 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 -1.5818 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0131 -0.7992 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 1.3161 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 -0.5146 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6901 2.8878 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 2.7586 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5631 -0.9559 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4247 -2.8260 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2318 4.5044 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6054 4.4037 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2858 3.2005 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8515 -1.9464 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4275 -0.5586 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1652 -1.6607 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9591 -0.4091 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 0.9746 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6103 0.9810 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 -5.2822 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -5.5355 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 -4.6711 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3359 -4.2172 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 -2.7585 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5717 -4.3201 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 1.7535 -2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 30 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 50 1 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
4.2 InChl
InChI=1S/C18H26O6/c1-11(2)16(20)23-9-18(22,10-24-17(21)12(3)4)14-7-6-13(5)8-15(14)19/h6-8,11-12,19,22H,9-10H2,1-5H3
4.3 InChlKey
OQYPKKAXTUWISE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C(COC(=O)C(C)C)(COC(=O)C(C)C)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 |
| 鹅不食草 |
Small Centipeda Herb |
Herba Centipedae |
7. 相关靶点
8. 相关疾病
