3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
6.8024 0.6813 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7915 -1.2521 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8725 -0.4826 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 0.2960 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6197 0.3798 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3954 -0.6220 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 -0.3802 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7413 0.1196 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9017 0.5247 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 -0.2247 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8014 1.2303 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9391 -0.8160 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4399 0.6430 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7233 -0.0970 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8401 -1.3113 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8577 -0.9308 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 0.7648 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1912 1.0987 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6742 1.2361 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6109 0.7885 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3361 -1.1355 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3606 -1.4034 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6838 -0.7731 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 -1.2405 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8142 0.5815 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 1.3985 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9136 0.8964 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 -1.1151 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1956 -0.5858 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1138 2.0485 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8040 1.6713 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5678 0.8505 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9356 -1.2888 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9180 -1.6091 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8818 -0.2704 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 1.5146 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4588 0.9893 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6447 0.2077 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 38 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-methylundecanoic acid
4.2 InChl
InChI=1S/C12H24O2/c1-11(2)9-7-5-3-4-6-8-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
4.3 InChlKey
QJRRBVNPIKYRQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCCC(=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
7. 相关靶点
8. 相关疾病
