3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.4831 0.1739 2.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -2.1299 -1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0067 -3.9732 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2372 -0.4582 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 -0.6926 1.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 2.7422 0.8684 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4432 -2.2306 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 -1.8431 0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5685 -1.3943 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 -0.1909 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 1.8426 0.3478 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0851 0.2372 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 -1.6908 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 2.2956 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 0.4481 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0052 -2.7589 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6947 0.5905 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3221 1.4163 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 1.4124 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4059 1.7685 -1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 2.1712 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7123 0.3149 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9350 1.7278 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7438 -0.4972 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9663 0.9155 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3707 -0.1969 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 -2.1515 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 -3.2882 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 -2.0022 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7865 1.8633 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 -0.1653 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 -2.5119 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 2.3158 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3927 3.3312 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 -0.6442 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 0.2918 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6131 1.7268 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 2.3752 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0234 3.6935 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 2.4864 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9830 3.0899 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 0.0744 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6250 2.5904 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 -1.3626 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 1.1486 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 -2.7569 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1736 -0.8294 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 1 0 0 0 0
2 46 1 0 0 0 0
3 16 2 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 11 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 16 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 19 2 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C20H21N3O3/c21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1
4.3 InChlKey
JMCOUWKXLXDERB-WMZOPIPTSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)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
