3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-0.6299 1.0188 1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 2.2448 0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2301 -1.5865 -0.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8417 1.0121 0.1679 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1692 0.3084 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 0.3651 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 0.9650 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6749 1.0448 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9225 0.1763 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6527 0.2827 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2094 0.9204 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4432 0.0543 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4011 0.7254 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0823 -0.7754 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8584 -0.6533 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1375 -0.0165 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6084 0.0947 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2895 -1.4061 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0525 -0.9711 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9983 -1.4530 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2773 -0.8163 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7078 -1.5345 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9093 2.0595 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 -0.7418 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 0.3102 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4359 -0.6773 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2274 0.3737 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 0.9378 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 2.0275 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 -0.2214 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7807 -0.6685 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3310 1.7935 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 1.3357 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1923 1.7130 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0626 1.5533 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4941 -1.1227 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3111 -0.5976 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8088 0.5376 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1981 0.4377 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6241 -2.2357 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3331 -2.0127 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8295 -0.8804 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5951 -2.1574 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3817 -2.3007 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 34 1 0 0 0 0
2 8 2 0 0 0 0
3 19 1 0 0 0 0
3 44 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
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
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 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 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 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 35 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-hydroxy-7-(4-hydroxyphenyl)-1-phenylheptan-3-one
4.2 InChl
InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,19-20,22H,8-9,12-14H2/t19-/m1/s1
4.3 InChlKey
UNMNJFPAJOHXMT-LJQANCHMSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=O)CC(CCC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCC(=O)C[C@@H](CCC2=CC=C(C=C2)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
