3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-1.3049 -2.1867 -1.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2799 -2.0382 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4394 2.1065 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4049 2.1401 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -0.4136 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 -1.2680 0.0353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2910 -1.2542 0.0046 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5263 -0.3831 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 -0.4034 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8450 -1.1674 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8692 -1.2126 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0730 -0.2925 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0821 -0.3163 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6085 0.1581 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6552 0.0020 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6460 0.0473 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6022 0.1742 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7443 0.9676 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7764 0.8310 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7817 0.8570 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7231 1.0034 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3309 1.3171 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3104 1.3317 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 0.1629 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 0.2991 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 -1.8523 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3148 -1.9485 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 0.3290 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 0.2125 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 0.3069 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 0.1956 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8977 -1.8733 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8604 -1.7905 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 -1.9338 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 -1.8105 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3123 -1.6706 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6791 -2.7886 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1574 -0.1067 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2451 -0.3816 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2244 -0.3044 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1508 -0.0743 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1671 1.3234 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2241 1.0796 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2289 1.1224 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1344 1.3908 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7105 2.2473 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6781 2.2614 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 36 1 0 0 0 0
2 7 1 0 0 0 0
2 37 1 0 0 0 0
3 22 1 0 0 0 0
3 46 1 0 0 0 0
4 23 1 0 0 0 0
4 47 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
5 25 1 0 0 0 0
6 8 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
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 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 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 41 1 0 0 0 0
18 22 2 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 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
4.2 InChl
InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2
4.3 InChlKey
GZVIQGVWSNEONZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)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
