3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-1.0840 -2.0304 -0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 -2.2845 1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 -3.8062 0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6088 3.2516 -0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4418 2.2331 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -1.1387 0.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3618 -0.4776 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 -1.4961 0.6179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1335 -0.0807 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 -0.8390 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 -0.6665 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -0.0259 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6318 0.3773 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 0.5768 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 0.8988 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 0.8218 -1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 -3.3420 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8068 1.8442 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7841 -0.1340 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2259 1.8644 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0395 1.7874 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 2.4010 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0551 0.4228 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -4.1567 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6331 2.3087 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2017 1.6903 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1969 -1.6532 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 0.0949 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 0.2258 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 -2.1789 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 0.5137 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0766 0.6136 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 -0.2032 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 -1.6226 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 -1.2906 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 -1.3448 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2594 -0.6632 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 0.7842 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9709 -2.9439 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9150 0.5620 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5823 0.4246 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9388 2.4068 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6824 -1.1230 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6842 2.2673 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3472 2.1257 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1858 3.3884 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9228 -0.1414 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1554 -3.8069 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 -5.2052 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3841 -4.0846 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7638 3.4405 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1012 1.6054 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 39 1 0 0 0 0
3 17 2 0 0 0 0
4 25 1 0 0 0 0
4 51 1 0 0 0 0
5 26 1 0 0 0 0
5 52 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 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 2 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 40 1 0 0 0 0
16 21 2 0 0 0 0
16 41 1 0 0 0 0
17 24 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 43 1 0 0 0 0
20 25 2 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl] acetate
4.2 InChl
InChI=1S/C21H26O5/c1-15(22)26-21(13-7-17-4-10-19(24)11-5-17)14-20(25)12-6-16-2-8-18(23)9-3-16/h2-5,8-11,20-21,23-25H,6-7,12-14H2,1H3
4.3 InChlKey
FMFLPOLVWWPIPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC(CCC1=CC=C(C=C1)O)CC(CCC2=CC=C(C=C2)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
