3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
1.7790 3.4437 0.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 0.2880 -1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 -2.3995 -0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4907 -0.5992 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 1.3204 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 2.1954 -0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2510 -0.0009 -0.2859 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4959 1.5980 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3144 -0.7439 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 1.2437 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7533 -2.0580 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 0.7494 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7794 -2.7861 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -0.6113 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 1.6530 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -1.0684 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9886 1.1959 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2218 -0.1648 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 -3.2556 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4850 1.1358 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 1.9107 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 2.4225 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 -0.6356 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5661 0.7102 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 2.3319 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 -0.1059 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 -0.9449 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 0.4723 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 2.1158 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8823 -2.7067 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1865 -1.8647 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 3.8481 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5532 0.8339 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6765 -2.1750 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3686 -3.0281 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0785 -3.7220 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 -1.2650 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5239 2.7156 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 1.9108 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0930 0.1645 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5906 -4.2765 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5163 -3.0289 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 -3.2461 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 32 1 0 0 0 0
2 7 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S)-1-(4-hydroxy-3-methoxyphenyl)octane-3,5-diol
4.2 InChl
InChI=1S/C15H24O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12-13,16-18H,3-5,7,10H2,1-2H3/t12-,13+/m0/s1
4.3 InChlKey
SVZGCYLXISBVQK-QWHCGFSZSA-N
4.4 Canonical SMILES
CCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O
4.5 lsomeric SMILES
CCC[C@@H](C[C@@H](CCC1=CC(=C(C=C1)O)OC)O)O
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
