3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 1 0 0 0 0 0999 V2000
-0.7324 -0.8067 2.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 2.9772 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 2.3172 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 -0.2226 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 -3.3720 0.6462 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9945 -0.5533 -1.3930 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4998 1.0457 -1.1669 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1332 0.8973 0.6770 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4426 1.1510 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1411 -2.0883 0.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6632 -1.8820 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4577 0.0036 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 -0.5518 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7776 0.3132 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 -0.9886 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 -0.4150 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7629 -0.8576 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 2.1055 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0465 0.9271 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 0.7008 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2277 1.3586 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 2.0621 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 -2.0648 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1325 -2.7054 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 -1.9329 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6639 -0.2223 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -0.9006 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6686 0.2858 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 -0.4851 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4826 -0.4025 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5628 0.5779 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2399 1.1945 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 -0.5086 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -1.2363 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2997 -1.7447 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0093 -1.1035 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6160 1.7534 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 1.0220 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1834 -4.1275 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 -3.4510 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5955 -1.3763 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7808 -0.3491 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9108 0.2738 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8430 0.9491 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 3.7692 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 1 0 0 0 0
2 45 1 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 17 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 19 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid
4.2 InChl
InChI=1S/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1
4.3 InChlKey
NVGBPTNZLWRQSY-UWVGGRQHSA-N
4.4 Canonical SMILES
C(CCN)CC(C(=O)NC(CCCCN)C(=O)O)N
4.5 lsomeric SMILES
C(CCN)C[C@@H](C(=O)N[C@@H](CCCCN)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
