3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
-1.1517 1.1389 -1.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5653 -2.9377 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 -1.2813 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7729 -0.9040 0.7242 O 0 5 0 0 0 0 0 0 0 0 0 0
5.3976 -0.8345 -1.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 0.9042 0.7173 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8362 2.9690 0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0121 -0.6953 -0.2517 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.5739 1.5871 0.4445 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7275 0.6821 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5465 -0.7928 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 1.1809 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0628 0.5005 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7179 -1.6606 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 0.2692 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 0.3453 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6737 -0.2895 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2228 -0.1288 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 -0.0527 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4977 1.5479 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 0.7534 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 1.0448 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 -1.1988 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4237 -0.8759 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 0.9940 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 3.5800 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7185 3.2823 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 0.3916 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 0.5072 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8677 -0.3045 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 -0.1689 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3289 -3.5021 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 1 0 0 0 0
2 32 1 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-amino-5-(4-nitroanilino)-5-oxopentanoic acid
4.2 InChl
InChI=1S/C11H13N3O5/c12-9(5-6-10(15)16)11(17)13-7-1-3-8(4-2-7)14(18)19/h1-4,9H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m0/s1
4.3 InChlKey
JXQXNQKTUGNZLD-VIFPVBQESA-N
4.4 Canonical SMILES
C1=CC(=CC=C1NC(=O)C(CCC(=O)O)N)[N+](=O)[O-]
4.5 lsomeric SMILES
C1=CC(=CC=C1NC(=O)[C@H](CCC(=O)O)N)[N+](=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
