3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
3.6705 -1.6345 0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0998 -3.3125 -0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2952 -1.0765 -0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2395 0.7475 1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9562 -0.6829 0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4964 -0.6654 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 0.6786 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5479 0.2413 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1338 0.6784 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9058 0.1569 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8262 2.0448 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8626 0.9988 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3119 1.9805 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 0.9295 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9760 3.3424 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6573 -2.9163 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1480 -0.0504 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 1.8447 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4733 -0.1152 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0952 1.7800 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4408 -3.7971 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9469 0.8001 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7327 -1.9727 -1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9904 -0.9609 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 -0.3807 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1033 -1.6901 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 1.4231 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 1.0139 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 1.2830 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 -0.0339 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2299 0.2627 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6771 -0.0020 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -0.8910 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 0.4811 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3142 2.7231 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7122 2.4736 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 2.0463 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 0.6775 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4314 1.6128 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8213 1.2699 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9035 3.7185 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5075 4.0722 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0364 3.2734 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 -0.7355 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1152 2.6113 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4510 2.4991 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4771 -3.4536 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 -3.7901 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -4.8225 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3879 1.4569 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 -2.6683 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4179 -1.4482 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -2.5750 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 22 1 0 0 0 0
4 50 1 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
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 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
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5R)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl] acetate
4.2 InChl
InChI=1S/C19H30O4/c1-4-5-6-10-17(23-15(2)20)11-8-7-9-16-12-13-18(21)19(14-16)22-3/h12-14,17,21H,4-11H2,1-3H3/t17-/m1/s1
4.3 InChlKey
PRDMIHPNLYATSW-QGZVFWFLSA-N
4.4 Canonical SMILES
CCCCC[C@H](CCCCC1=CC(=C(C=C1)O)OC)OC(=O)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
7. 相关靶点
8. 相关疾病
