3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
-0.0054 -0.0021 1.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4065 -3.2461 0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 3.2467 0.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9439 -2.6438 -1.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 2.6420 -1.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 1.8314 -1.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5824 -1.8330 -1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5103 1.5186 0.9651 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5128 -1.5168 0.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 -0.5865 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9913 0.5882 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 -1.2662 0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1357 1.2673 0.5246 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3149 -0.3225 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 0.3239 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 0.3616 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9065 -0.3619 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 -0.0007 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4676 -2.4271 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 2.4269 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 1.2912 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 -1.2910 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 -1.7022 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 1.7038 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1157 -0.8812 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 0.4541 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 -0.4518 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 0.8833 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 -0.5063 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9154 0.5076 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2731 -0.3992 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 0.9536 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 0.3980 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 -0.9547 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6102 -4.0063 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6099 4.0061 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3439 2.4208 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3425 -2.4222 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 1 0 0 0 0
2 35 1 0 0 0 0
3 20 1 0 0 0 0
3 36 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 21 1 0 0 0 0
6 37 1 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 21 2 0 0 0 0
9 22 2 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentanedioic acid
4.2 InChl
InChI=1S/C11H16N2O9/c14-7(15)3-1-5(9(18)19)12-11(22)13-6(10(20)21)2-4-8(16)17/h5-6H,1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H2,12,13,22)/t5-,6-/m0/s1
4.3 InChlKey
SOAPXKSPJAZNGO-WDSKDSINSA-N
4.4 Canonical SMILES
C(CC(=O)O)C(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
4.5 lsomeric SMILES
C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
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
