3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 30 0 0 0 0 0 0 0999 V2000
1.1888 1.8088 -1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1613 -1.1097 -0.8567 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 -1.8036 1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 1.1904 0.8016 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 0.2293 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 -0.3211 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2569 1.4818 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6716 -1.5574 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1302 2.0917 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8745 -2.0660 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 1.1241 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 0.1080 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 -0.0832 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 -1.0931 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 0.4723 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 -0.5479 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 -0.5705 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7780 0.4621 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8835 1.2274 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 2.2350 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9293 -2.3610 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 -1.3239 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4932 2.3638 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 3.0052 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6546 -1.3003 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5894 -2.3432 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2984 -2.9492 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 0.5775 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8654 -0.4581 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3551 0.4770 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8487 -1.7678 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 1 0 0 0 0
2 31 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 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 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 3 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(hexylamino)-4-oxobut-2-enoic acid
4.2 InChl
InChI=1S/C10H17NO3/c1-2-3-4-5-8-11-9(12)6-7-10(13)14/h6-7H,2-5,8H2,1H3,(H,11,12)(H,13,14)
4.3 InChlKey
HXXJDJHHLXEVBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCNC(=O)C=CC(=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
