3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
2.3451 -0.5597 -0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 -0.9308 -0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7102 1.2788 -0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7232 1.0960 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6547 -0.1191 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6780 0.9219 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 0.4600 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 -0.2776 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0582 -0.4660 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0748 0.3282 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9524 -0.1762 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 -1.5286 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 0.8790 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -1.6231 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 0.7845 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 -0.0672 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 -0.5154 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6688 -0.9795 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3993 1.3249 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6859 1.7611 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0081 0.8391 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2058 1.2845 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1078 -0.4921 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3986 -0.0579 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7918 1.0913 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 0.6699 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 -1.0607 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5694 -2.4373 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 1.8597 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7470 -2.5992 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0495 1.7093 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 1.7651 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 1.8222 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-butoxyphenyl)-N-hydroxyacetamide
4.2 InChl
InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
4.3 InChlKey
MXJWRABVEGLYDG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=CC=C(C=C1)CC(=O)NO
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
