3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 0 0 0 0 0 0999 V2000
-3.3571 -0.3577 -0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6003 -0.0199 1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 -0.4316 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 -2.0490 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -1.7288 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 -2.4500 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 -1.3029 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8772 -2.7458 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 2.3729 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 2.3719 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9362 1.9605 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 -0.9834 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 -1.5305 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 2.7513 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 0.5935 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0457 -1.3386 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 2.7181 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3538 0.0407 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3234 -0.5914 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3635 3.0622 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6894 -0.3414 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3884 -2.8606 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 -1.1676 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 -2.6094 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7928 -0.9268 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 -3.3472 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5998 -1.6560 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 -0.4332 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 -2.1126 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 -3.0614 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 -3.5706 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3562 1.7040 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 3.3791 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 1.3817 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6554 3.0777 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 2.0341 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1905 2.6744 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6246 -1.8571 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 -0.1713 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0896 2.0544 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1985 3.7534 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 1.7293 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 3.4341 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2408 -2.0965 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8353 0.5641 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4254 -1.3951 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 0.3227 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 2.3540 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 4.0692 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1792 3.0256 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4912 0.1330 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 21 1 0 0 0 0
2 51 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 19 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(5-hexylfuran-2-yl)octanoic acid
4.2 InChl
InChI=1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)
4.3 InChlKey
SZNVIDWMWMWUCY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC1=CC=C(O1)CCCCCCCC(=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
