3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
1.2107 1.9595 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 -0.1700 1.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 -1.9234 0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2586 -0.1720 -0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2087 -0.3844 -1.7609 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 1.0081 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 0.0568 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1998 0.3223 -0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2988 0.7509 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1288 0.0837 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4013 -0.7348 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 0.5889 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0215 -0.9723 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5628 1.3819 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9300 1.6362 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4743 -0.7208 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 -1.7823 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2423 0.8263 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7009 -1.5282 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1543 -0.2264 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 1.5231 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7130 1.7921 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7287 -0.7013 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6046 -0.4618 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0144 1.0536 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 -1.1484 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 -1.9864 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9223 2.2484 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 2.6613 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9230 0.2508 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 -1.1486 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0018 -2.8077 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6194 1.8359 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4115 -2.3472 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2190 -0.0293 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8047 -0.8483 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 16 1 0 0 0 0
2 36 1 0 0 0 0
3 16 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-5-(naphthalen-2-ylamino)-5-oxopentanoic acid
4.2 InChl
InChI=1S/C15H16N2O3/c16-13(15(19)20)7-8-14(18)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,18)(H,19,20)/t13-/m0/s1
4.3 InChlKey
XWCSDVVHAXLZNL-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)CCC(C(=O)O)N
4.5 lsomeric SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)CC[C@@H](C(=O)O)N
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
