3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 1 0 0 0 0 0999 V2000
-1.0561 -2.3874 0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6568 -1.7666 -1.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 -0.0320 0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2319 0.8105 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6945 0.2983 -0.4815 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2029 0.5818 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 0.2117 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5318 1.2159 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6838 1.0482 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 1.7707 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8197 -1.4666 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 -0.2845 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4115 -0.0889 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0992 0.8593 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2293 1.8405 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 -0.7038 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 -0.1830 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 -0.4828 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2228 1.1906 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6284 2.2169 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 0.8120 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 1.3183 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 1.9161 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 0.2465 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 1.3434 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 2.5984 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 2.1499 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9473 1.4687 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 0.4426 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 -1.2335 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0282 -0.4447 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0785 -3.2993 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 32 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 5 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 8 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 18 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
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-2-propan-2-ylhexanoic acid
4.2 InChl
InChI=1S/C10H20O2/c1-5-8(4)6-9(7(2)3)10(11)12/h7-9H,5-6H2,1-4H3,(H,11,12)
4.3 InChlKey
HUEYVJWHUGCTGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CC(C(C)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
