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
-3.3004 -0.4842 0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 1.9065 -1.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6367 0.8858 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 -2.2601 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 -1.9648 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 -1.1254 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -3.0917 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 -1.3964 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6281 -2.8252 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2168 -1.6177 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0768 -1.5788 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 1.8073 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 2.4129 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6914 0.5111 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 2.7113 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9785 -0.4767 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 -1.2931 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 0.0642 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 3.3315 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 3.6657 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 0.8179 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -2.4493 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 -3.1804 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 -1.8371 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 -1.0155 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 -0.2046 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 -0.9217 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 -3.2307 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -4.0328 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8479 -2.2819 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 -0.5610 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1717 -3.6815 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 -2.7555 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2956 -1.7886 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8036 -2.5401 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 2.5314 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8666 1.6875 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 1.7262 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2028 3.3395 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2168 1.7899 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 3.3956 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4162 -0.7286 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 -0.3276 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2234 -1.9760 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 0.6423 -2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 4.2463 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 2.6376 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 4.3848 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 4.1042 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 2.7661 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3193 2.7425 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 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 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 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 16 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 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
9-(5-pentylfuran-2-yl)nonanoic acid
4.2 InChl
InChI=1S/C18H30O3/c1-2-3-8-11-16-14-15-17(21-16)12-9-6-4-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)
4.3 InChlKey
BJTONYHCPUUWFX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1=CC=C(O1)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
