3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 0 0 0 0 0 0999 V2000
4.5750 0.3439 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8325 0.6777 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3025 -0.1992 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3945 1.8719 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1977 -0.4314 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4949 0.3827 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9339 0.4314 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7939 -0.4286 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6707 -0.4319 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0536 0.4406 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3740 0.3847 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3482 -0.3674 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 -0.4816 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6378 0.4550 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 0.3335 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9023 -0.4007 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -0.5179 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1510 0.4619 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 -0.2059 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2696 -1.4975 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6807 -1.4013 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9733 -0.0577 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2144 0.6380 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 -1.1362 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1969 -1.0330 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4966 0.9766 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4914 1.1013 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 1.1211 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 1.0422 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7831 -1.0425 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8275 -1.1215 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6778 -1.1157 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6825 -1.0560 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9950 1.1609 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0916 1.0242 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 1.0316 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 1.0458 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4269 -1.0512 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2740 -0.9989 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 -1.1727 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8803 -1.0971 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5783 1.1080 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7050 1.1111 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2295 0.9987 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 0.9975 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8459 -1.0577 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9763 -1.0437 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 -1.1395 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4886 -1.1686 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2517 1.1093 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1207 1.0943 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0432 -0.1691 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6771 -2.4012 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3881 -2.2168 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1445 0.3042 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
3 55 1 0 0 0 0
4 23 2 0 0 0 0
5 6 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 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-tetradecoxyfuran-2-carboxylic acid
4.2 InChl
InChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21/h14-15H,2-13,16H2,1H3,(H,20,21)
4.3 InChlKey
CZRCFAOMWRAFIC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCOC1=CC=C(O1)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
