3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-1.8356 -3.5100 0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0376 2.9858 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3019 1.1589 0.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1019 -2.1604 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -2.4508 -0.0185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8336 -1.1186 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -1.2345 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 -0.9238 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 -1.5745 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9927 0.1795 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6181 -0.3552 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4133 0.4413 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2290 -0.0521 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 0.4414 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 1.3860 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4474 -0.2677 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0457 1.0752 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6204 1.5686 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9698 1.6283 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7601 -0.0254 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2414 1.8856 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0214 0.9225 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1288 -1.8525 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6661 -3.1021 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3806 -2.8118 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 -1.4147 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 -0.1544 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2343 -0.8558 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9311 -0.4280 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3519 -0.6775 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 -1.8700 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1183 -2.3528 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 -1.9947 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 1.1112 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 -0.0840 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2696 -4.2854 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0811 -0.6760 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3231 0.2038 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8444 1.9390 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2534 -1.0091 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5231 1.3114 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7685 2.1965 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1599 2.3689 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5750 -0.5788 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3837 3.0520 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2968 1.8435 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 36 1 0 0 0 0
2 21 1 0 0 0 0
2 45 1 0 0 0 0
3 22 1 0 0 0 0
3 46 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 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
6 27 1 0 0 0 0
7 9 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
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 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 21 1 0 0 0 0
18 42 1 0 0 0 0
19 22 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
4. 国际命名与标识
4.1 IUPAC Name
4-[(5R)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenol
4.2 InChl
InChI=1S/C19H24O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,17,20-22H,1-4,7,10H2/t17-/m1/s1
4.3 InChlKey
UYJAYWZGEZOHRU-QGZVFWFLSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCCCC(CCC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCCC[C@H](CCC2=CC=C(C=C2)O)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
