3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
0.9401 0.3325 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 3.0178 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 2.5726 -1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 -3.3519 -0.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 1.0956 0.3730 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.1080 -1.0969 0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 0.0298 0.2681 N 0 3 0 0 0 0 0 0 0 0 0 0
2.7156 0.0341 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6993 -0.6390 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 1.0016 0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5773 -1.7111 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5251 -2.3328 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 2.2519 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4135 0.2418 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 -0.9994 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 1.4135 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -1.0701 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1593 0.1012 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 1.3428 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2702 -2.2339 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 0.5517 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 -0.7638 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1381 -1.0940 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3384 0.1325 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 1.3468 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1594 -1.2717 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9471 -2.4959 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9702 -2.8080 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1450 -3.0968 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1896 -1.5770 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 2.3882 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -2.0435 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 2.2758 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3198 3.8328 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 -2.1446 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 34 1 0 0 0 0
3 13 2 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
6 7 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
20 35 1 0 0 0 0
M CHG 2 5 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
2-(2-formyl-4-nitrophenoxy)hexanoic acid
4.2 InChl
InChI=1S/C13H15NO6/c1-2-3-4-12(13(16)17)20-11-6-5-10(14(18)19)7-9(11)8-15/h5-8,12H,2-4H2,1H3,(H,16,17)
4.3 InChlKey
BQZBIATZHUXDFL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(C(=O)O)OC1=C(C=C(C=C1)[N+](=O)[O-])C=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
