3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 1 0 0 0 0 0999 V2000
2.9098 1.3472 -1.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 1.3635 0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 -0.3439 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 -0.8281 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 -1.0977 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 -0.0793 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 -0.6854 -0.2921 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4085 -0.2465 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2074 1.4091 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 -1.6046 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2335 0.7658 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 0.7242 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 -0.4662 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 -0.7153 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 -1.9011 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 -0.9680 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -2.1701 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1076 -0.5326 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 -0.7905 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3953 0.1164 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3406 -1.2998 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 0.3224 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 1.5512 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1683 1.8779 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 1.9494 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 -2.6472 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9398 -1.3229 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2198 -1.5411 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 2.2832 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 29 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethylheptanoic acid
4.2 InChl
InChI=1S/C9H18O2/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)
4.3 InChlKey
MDAPKSVKYITQHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C(=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
