3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-6.3946 -1.5123 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8165 -0.0753 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 0.3131 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3107 -0.1141 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4634 0.2846 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 -0.5305 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 0.2317 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 -0.8861 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 1.4290 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6936 0.2044 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 -0.9124 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4554 1.4025 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6205 -0.6083 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 0.1519 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4536 1.3661 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 -0.9834 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8939 0.1238 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 1.3399 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 -1.0097 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7382 -0.2150 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6446 0.6328 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5056 -1.0607 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2239 1.3151 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1541 -0.3589 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6344 0.8740 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4818 -0.8199 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9917 0.1873 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8035 -1.5085 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2211 -1.7823 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 2.3441 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1659 -1.8373 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0070 2.3082 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8055 -1.3438 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9971 0.3620 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1946 -0.9060 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 2.3060 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7460 -1.9046 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0897 -0.6152 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2143 1.0913 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 2.2492 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1308 -1.9402 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5659 0.5047 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8014 -0.2095 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9522 -1.6910 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 44 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 30 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-pentylphenyl)phenyl]ethanol
4.2 InChl
InChI=1S/C19H24O/c1-2-3-4-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)14-15-20/h6-13,20H,2-5,14-15H2,1H3
4.3 InChlKey
WZHPUWASUAIUGJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)CCO
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
