3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.7840 -0.0318 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 -2.4440 -0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 -1.9738 1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 3.4313 0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 -1.4937 -0.2847 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.4032 0.6971 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7353 -0.3601 -0.2249 N 0 3 0 0 0 0 0 0 0 0 0 0
2.5035 0.4296 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 1.1663 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 -0.6507 -0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1956 2.2574 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3741 -1.7483 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0541 2.9691 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5711 -0.0964 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3339 1.0655 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 -1.3457 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7136 0.9783 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 -0.2708 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5677 -1.4329 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 2.3792 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 -3.5257 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1697 -0.0117 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 1.1660 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 1.6212 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 0.4562 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 -1.1038 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8465 1.8183 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5533 2.9906 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7324 2.2680 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6590 3.7452 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4325 3.4463 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 -2.2604 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2987 1.8906 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 -2.4228 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 2.4155 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6187 -3.1506 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 -4.2712 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 -3.9946 -1.0063 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 12 1 0 0 0 0
2 21 1 0 0 0 0
3 12 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 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 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 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
M CHG 2 5 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(2-formyl-4-nitrophenoxy)hexanoate
4.2 InChl
InChI=1S/C14H17NO6/c1-3-4-5-13(14(17)20-2)21-12-7-6-11(15(18)19)8-10(12)9-16/h6-9,13H,3-5H2,1-2H3
4.3 InChlKey
ACIKBKLWSJKUBS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(C(=O)OC)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
