3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
-5.4429 0.8571 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5066 -1.2006 -0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 0.0672 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -0.9300 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 -0.5990 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 -0.2579 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 0.4026 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9092 -0.2641 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7027 0.7664 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7972 0.4171 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0638 0.7298 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 0.0114 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 0.6263 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 0.7971 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 -1.6536 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0524 -1.5040 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 -1.1940 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5272 -1.2985 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3025 -1.0435 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 1.0954 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 1.0050 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9856 -0.8584 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 -0.9733 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4339 0.3276 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 1.1005 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0883 1.6580 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 -0.2834 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1548 1.2892 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8346 0.7648 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 1.4118 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0060 1.3100 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2995 0.3798 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 32 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-methylnonanoic acid
4.2 InChl
InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
4.3 InChlKey
OAOABCKPVCUNKO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCC(=O)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 |
| 西红花 |
Saffron |
Stigma Croci |
7. 相关靶点
8. 相关疾病
