3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-8.0181 -0.0570 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7386 0.0139 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 0.0666 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0965 0.0461 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 0.0600 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 0.0074 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 0.0955 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6396 -0.0349 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3290 0.0311 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7901 -0.0320 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 1.2079 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 -1.2036 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 1.1485 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1622 -1.2628 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8075 -0.0867 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6575 -0.8986 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6626 0.8648 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -0.7901 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6876 0.9699 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 -0.8080 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 0.9518 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 0.9171 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8815 -0.8355 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2421 0.8879 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 -0.8723 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -0.7370 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 1.0052 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7050 -0.9263 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7411 0.8240 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7516 -0.9036 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7738 0.8722 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 2.1745 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 -2.1250 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7083 2.0642 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6302 -2.2246 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7779 -0.1330 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0373 -0.8768 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 37 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-phenyloctan-1-ol
4.2 InChl
InChI=1S/C14H22O/c15-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12,15H,1-4,6,9-10,13H2
4.3 InChlKey
MGIGATOGROSKNW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCCCCCCO
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
