3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
0.0417 0.3352 -0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 3.0062 0.7066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3005 2.5696 -1.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 -3.3405 -0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 0.0232 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -0.6534 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 0.9978 0.4417 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7327 -1.7319 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6190 -2.3567 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4465 2.2459 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.2517 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9287 -0.9867 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0333 1.4268 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2926 -1.0501 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 1.3633 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0267 0.1250 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 -2.2254 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 0.5358 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3647 -0.7725 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 -1.1035 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 0.1154 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2533 1.3450 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3620 -1.2976 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 -2.5140 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0170 -2.8269 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 -3.1253 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2631 -1.6037 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 2.4000 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -2.0024 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9691 2.2782 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0887 0.0761 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 3.8198 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1058 -2.1422 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 10 2 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-formylphenoxy)hexanoic acid
4.2 InChl
InChI=1S/C13H16O4/c1-2-3-7-12(13(15)16)17-11-8-5-4-6-10(11)9-14/h4-6,8-9,12H,2-3,7H2,1H3,(H,15,16)
4.3 InChlKey
BNHZJSWSEINXDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(C(=O)O)OC1=CC=CC=C1C=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
