3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 59 0 1 0 0 0 0 0999 V2000
3.1548 0.9867 1.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3657 -2.3886 -1.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 2.2036 2.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 -3.8859 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 1.1357 1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7833 -1.2321 0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 1.1898 0.1341 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5597 -0.0132 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -1.3588 -0.2074 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8329 2.5167 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 -1.4376 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0484 2.9758 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5463 3.1149 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4159 -1.1433 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 3.6634 -2.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8451 -1.1638 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 3.8393 -2.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 1.5526 2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4378 0.0054 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 -3.6067 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5752 -2.3519 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7607 -0.0134 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8979 -2.3708 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 1.2598 3.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4907 -1.2015 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -4.5823 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5141 2.3062 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 1.2587 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6210 -0.1080 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 0.1503 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 -1.5277 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8967 2.4466 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7826 3.3105 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 -2.4431 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 -0.7561 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2216 2.2831 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 3.9445 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 2.1454 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 3.7832 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 -0.1675 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 -1.8665 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0295 2.9845 -3.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 4.6314 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 4.5208 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 2.8786 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 4.2537 -3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 0.8973 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 -3.2696 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 -3.3033 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6266 0.1796 3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 1.7110 4.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5426 1.6896 3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0215 -4.6935 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1938 -5.5570 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 -4.2387 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1279 -2.1364 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6512 2.1980 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 2.5969 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1238 3.1224 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 25 1 0 0 0 0
6 56 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 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
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,5S)-3-acetyloxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl] acetate
4.2 InChl
InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3/t18-,19+/m0/s1
4.3 InChlKey
PXBFKEHWQRAQQD-RBUKOAKNSA-N
4.4 Canonical SMILES
CCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CCCCC[C@@H](C[C@@H](CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C
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
