3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
0.2432 -3.5711 0.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 -1.4421 1.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0134 -2.5526 -0.3569 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1440 -1.6449 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 -0.5634 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3146 -1.8704 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 0.2138 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 -1.0977 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 0.1002 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 -0.2456 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6856 1.3739 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2260 0.4731 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8163 2.0925 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4585 0.1403 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 1.1257 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0864 1.6421 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2345 1.2623 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 2.2479 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3060 2.3161 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3677 -3.0713 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 -1.1766 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9964 -2.2856 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 0.1440 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8141 -1.0269 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 -2.6292 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1447 -1.1949 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4778 -3.1361 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2140 -1.1561 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7007 1.7311 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2150 0.1221 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7079 3.0023 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4350 -0.6735 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2784 1.0884 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9669 2.2016 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7865 1.3138 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 3.0691 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9107 3.1895 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 27 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-hydroxy-1,5-diphenylpentan-1-one
4.2 InChl
InChI=1S/C17H18O2/c18-16(12-11-14-7-3-1-4-8-14)13-17(19)15-9-5-2-6-10-15/h1-10,16,18H,11-13H2/t16-/m0/s1
4.3 InChlKey
QJUWGGININGVSC-INIZCTEOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(CC(=O)C2=CC=CC=C2)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CC[C@@H](CC(=O)C2=CC=CC=C2)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
