3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 0 0 0 0 0 0999 V2000
-1.0548 -0.7604 1.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 1.5698 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3060 0.4970 0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0978 -0.5996 -0.7846 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 -0.0112 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5262 -0.2890 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0282 0.0395 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 -0.3107 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3035 0.3625 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 -0.5903 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5113 0.4462 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 -0.8162 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1560 0.4626 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 -0.7909 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 0.9432 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 0.4763 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6171 -1.2501 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 -0.9235 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 0.8006 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4048 -1.0812 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 0.6560 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 1.3170 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4807 -0.4077 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6747 -0.5031 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3791 1.2316 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4121 0.6767 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9559 -0.4248 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4333 -1.4716 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9977 -1.2924 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 2.3878 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 13 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(heptanoylamino)acetic acid
4.2 InChl
InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
4.3 InChlKey
RNFCYFVPNIXAHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(=O)NCC(=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
