3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
-0.2353 -0.3949 1.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2286 1.5045 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 -0.1617 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6915 -2.6229 2.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 3.4437 -0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0989 -1.6186 -0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 -0.5044 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0442 0.9285 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5225 -1.0621 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9462 -1.4924 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3150 -2.4986 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 3.2686 0.6953 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8642 0.4655 0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5941 -1.3797 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 2.7789 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8351 -0.5704 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8607 3.6385 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6292 1.0204 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3316 -3.3920 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 -2.2733 -1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 -3.2794 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 4.4679 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8192 -0.1830 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2543 2.4631 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7110 1.6870 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0679 -4.2334 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0759 0.9604 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 1.5647 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7298 -2.0185 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 -1.2271 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 2.4726 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3515 1.2951 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 -0.6233 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 0.1556 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 4.4581 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7523 3.9996 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1808 0.2157 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3705 1.7527 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 -4.1759 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 -2.1764 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 4.8180 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 4.2038 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0428 5.3036 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2700 -0.5859 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5447 0.5465 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3739 -1.0115 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5950 1.6153 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 2.1297 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 2.7537 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 2.4892 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0155 0.9698 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3033 2.1241 -2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0303 -3.8596 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1326 -4.3701 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 -5.2213 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 -3.3740 2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 56 1 0 0 0 0
5 15 2 0 0 0 0
6 16 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 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
13 32 1 0 0 0 0
14 20 2 0 0 0 0
14 33 1 0 0 0 0
17 24 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 25 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 26 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
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 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-[(2R)-2-methylbutanoyl]oxypropyl] (2R)-2-methylbutanoate
4.2 InChl
InChI=1S/C20H30O6/c1-6-14(4)18(22)25-11-20(24,12-26-19(23)15(5)7-2)16-9-8-13(3)10-17(16)21/h8-10,14-15,21,24H,6-7,11-12H2,1-5H3/t14-,15-/m1/s1
4.3 InChlKey
ZJCVZNYWABUXAX-HUUCEWRRSA-N
4.4 Canonical SMILES
CC[C@@H](C)C(=O)OCC(COC(=O)[C@H](C)CC)(C1=C(C=C(C=C1)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
7. 相关靶点
8. 相关疾病
