3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 27 0 1 0 0 0 0 0999 V2000
-2.3429 1.3679 0.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 -0.0095 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 0.2044 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5232 -0.5347 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0033 -0.6190 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7921 0.2546 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 0.0870 -0.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0786 -0.4515 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 -0.7031 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 0.4040 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 0.4085 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2167 1.1723 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5518 -1.4977 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 -0.7598 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9876 -0.7817 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9610 -1.6029 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8238 0.4439 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7396 1.2345 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3260 0.2635 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 -0.6730 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1700 -1.4083 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5608 -1.6965 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 -0.8205 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3862 0.6222 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2550 1.3538 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2124 -0.1194 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1784 1.7947 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 0.0961 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 27 1 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
octane-1,2-diol
4.2 InChl
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
4.3 InChlKey
AEIJTFQOBWATKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(CO)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
