3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
5.5461 -0.1692 -1.6016 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2502 -1.5670 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6676 -0.7229 -1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8946 -1.6716 2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 -1.2852 -0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8185 -2.5563 -0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 4.6442 2.3605 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 -2.7904 1.9136 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2959 1.0004 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 1.6580 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3830 -0.1971 -0.5991 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8743 2.8861 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 3.5018 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9780 -1.9345 0.8936 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4520 -0.4853 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 -0.7429 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 -1.4605 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 -2.7181 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 -2.0361 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2892 0.3476 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 1.0390 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 0.4040 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9555 1.8080 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 1.1731 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 1.8750 -2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0290 1.7556 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 0.6906 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5921 1.9489 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1839 0.9306 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 0.0977 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 3.6395 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 2.5962 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9024 -1.9494 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1331 3.8254 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 2.7496 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -2.3150 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5164 -0.4717 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9348 0.0042 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9908 -2.9420 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 -3.5530 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3595 -2.8126 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2331 -3.7425 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3223 -2.4678 2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 4.3487 3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 4.9848 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2961 0.9909 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2512 -0.1411 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4675 -0.5060 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 2.3532 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9798 1.2246 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8722 2.4733 -3.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 48 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 41 1 0 0 0 0
7 13 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 18 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]hexanoic acid
4.2 InChl
InChI=1S/C17H26N4O4/c18-9-5-4-8-14(17(24)25)21-15(22)11-20-16(23)13(19)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11,18-19H2,(H,20,23)(H,21,22)(H,24,25)
4.3 InChlKey
HBGFEEQFVBWYJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)NCC(=O)NC(CCCCN)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
