3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
-2.8267 0.8351 -1.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9854 -1.6969 0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9665 -0.7568 -0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8542 0.5482 0.7969 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 0.2624 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 -0.0963 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 0.2506 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 -0.0154 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 0.5351 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1622 -0.3008 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3827 -0.2158 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 0.4422 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6736 -0.4600 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 0.6411 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2174 0.6732 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8237 -0.6460 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 1.2575 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 -0.4450 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 0.5828 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 -1.1092 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 0.9919 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -0.7300 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9330 0.9851 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7767 -0.7261 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 1.5324 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3113 -0.1800 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 -1.2989 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2650 0.4200 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2952 -0.9545 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4273 0.7735 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3923 1.1974 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 -0.5435 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8073 0.2843 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5326 -0.3960 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6752 -1.4539 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 0.3617 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2474 1.3485 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8017 1.0875 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4029 -2.5428 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 1 0 0 0 0
2 39 1 0 0 0 0
3 16 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 36 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 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(decanoylamino)acetic acid
4.2 InChl
InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)
4.3 InChlKey
WRRYZYASRAUROW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=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
