3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
3.5590 0.9736 0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1258 -2.5613 1.3583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 -3.2027 -0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 0.1109 0.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4260 -0.5971 0.5368 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0321 -0.8592 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 -0.1522 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.2931 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 0.4301 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5013 1.9292 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 -1.7893 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 1.1053 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 -1.1119 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 0.2750 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0574 2.0843 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9288 -2.6024 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3472 1.4127 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7208 3.2618 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 0.4804 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 -0.9693 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 -1.3404 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 -1.6521 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2524 0.9448 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 2.0787 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -0.0945 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 1.1683 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 2.4197 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 2.7056 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0963 -2.5187 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 -1.4637 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 1.6638 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 0.3482 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4611 -2.0207 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 -0.6278 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5421 -1.4015 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6313 0.9492 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 0.8196 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4057 -0.5917 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2174 2.4703 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1964 2.0920 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 1.1440 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5516 0.5074 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 2.9705 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 4.0345 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 3.7205 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9197 -3.0709 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 46 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 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
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoic acid
4.2 InChl
InChI=1S/C15H28O3/c1-11(2)5-6-12(9-14(16)17)13-7-8-18-15(3,4)10-13/h11-13H,5-10H2,1-4H3,(H,16,17)/t12-,13-/m0/s1
4.3 InChlKey
CGFDHQZQOJIQDO-STQMWFEESA-N
4.4 Canonical SMILES
CC(C)CC[C@@H](CC(=O)O)[C@H]1CCOC(C1)(C)C
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
