3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.9416 2.4820 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 1.9525 1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 3.5182 -0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2770 0.9884 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3344 -1.2548 0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 1.4706 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 -1.1019 -0.4519 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 -1.6533 -0.8036 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1847 1.2745 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3678 2.1849 0.4479 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8204 0.1158 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 -1.1510 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1734 -1.9078 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 0.5900 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 0.1348 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 0.5164 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 1.4156 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3460 -0.2531 -0.7041 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0087 -1.7461 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2721 2.7940 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 -3.2353 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 -3.0731 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 -3.8045 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7364 -0.2568 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 0.8955 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 1.8621 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 3.0185 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 0.9790 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0041 1.0444 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5271 -0.4136 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 1.5371 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 0.0663 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8174 0.9020 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1079 -1.3835 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4060 0.1757 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2569 -1.1963 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6830 -3.8054 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1823 -3.5375 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5044 -4.8339 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9000 -2.0795 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6065 -2.1815 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 2.8969 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1795 0.9779 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 42 1 0 0 0 0
2 17 2 0 0 0 0
3 20 2 0 0 0 0
4 24 1 0 0 0 0
4 43 1 0 0 0 0
5 24 2 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 28 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 18 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 20 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
18 24 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
4.2 InChl
InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1
4.3 InChlKey
CATMPQFFVNKDEY-YPMHNXCESA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N
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
