3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
0.0072 1.4903 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 0.2677 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 -0.4880 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 -0.5237 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 0.3201 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5531 0.2815 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 -0.4989 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 -0.5079 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0808 0.3191 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 0.3046 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3273 -0.5014 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3244 -0.4635 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 0.5338 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2652 -0.7686 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 -1.4200 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2901 -1.4572 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 -0.7940 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5859 0.6342 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5529 1.2308 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5849 0.5417 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5406 1.2221 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 -0.8377 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 -1.3959 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 -1.4417 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7640 -0.7825 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1202 0.6762 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 1.2031 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0387 1.2465 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1389 0.5616 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0263 1.2657 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3834 -1.3758 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3347 -0.8492 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2252 0.1031 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4093 -1.3981 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3078 -0.7058 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2188 0.1354 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 30 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
undecan-6-ol
4.2 InChl
InChI=1S/C11H24O/c1-3-5-7-9-11(12)10-8-6-4-2/h11-12H,3-10H2,1-2H3
4.3 InChlKey
YBIXBBGRHOUVBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(CCCCC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 川槿皮 |
Cortex Hibisci |
- |
| 川射干 |
Iridis Tectori Rhizoma |
- |
| 当归 |
root of Chinese Angelica |
Radix Angelicae sinensis |
7. 相关靶点
8. 相关疾病
