3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
3.1698 2.5335 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 1.9448 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 1.0597 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1411 1.6364 -0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6099 1.3864 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 0.2256 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7626 0.4719 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 -0.0426 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 -0.7719 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 0.8080 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 -0.6898 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0097 -1.3448 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 -2.0741 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6878 -0.0376 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0091 -1.5356 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 -2.3605 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -1.2095 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0472 1.8310 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 3.0004 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 1.1642 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 0.0066 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 1.8264 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 2.4263 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 1.3396 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 0.7256 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 -0.5595 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 1.7172 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2679 -0.9535 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 3.4388 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7066 -1.5690 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 -2.8649 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3666 0.2159 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1595 -2.4484 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 -3.3746 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7110 -1.8683 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 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 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 13 2 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 15 2 0 0 0 0
11 28 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 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1,4-diphenylbutan-1-ol
4.2 InChl
InChI=1S/C16H18O/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,16-17H,7,10,13H2/t16-/m1/s1
4.3 InChlKey
CAGIBUJGQRHYEW-MRXNPFEDSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC[C@H](C2=CC=CC=C2)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
