3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 1 0 0 0 0 0999 V2000
3.3716 0.2323 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5583 -1.6865 -2.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4831 -3.7267 -1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4191 -0.3240 -0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 1.9571 -0.7833 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 -1.5558 -0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2623 2.1606 -0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2880 -2.2831 1.6106 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0465 -1.4244 -0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2546 3.5020 -0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0041 1.7466 -1.8551 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2433 -1.7271 0.2562 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0320 1.9859 0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8904 -2.0255 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 2.5116 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 -1.6493 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 2.4865 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 0.5517 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 -1.9354 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7315 2.9886 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4494 -2.5061 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9404 -1.7543 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 2.4752 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 -2.0329 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 2.6249 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 -1.4854 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 -3.0954 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2545 1.9386 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7565 3.5453 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2805 -0.5868 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 -2.2096 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 1.4651 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0255 3.1044 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1108 0.0174 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -3.0035 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 -1.3583 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 4.0343 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 2.9427 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 1.5624 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5579 1.3636 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 -2.1916 -2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5951 -2.5794 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 -2.3927 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9866 -1.5713 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9516 -1.0215 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 4.1383 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 3.6543 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 1.9747 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5213 0.9540 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 21 1 0 0 0 0
2 41 1 0 0 0 0
3 21 2 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 19 1 0 0 0 0
6 22 2 0 0 0 0
7 20 1 0 0 0 0
7 23 2 0 0 0 0
8 22 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 22 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 23 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 23 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
4.2 InChl
InChI=1S/C12H26N8O3/c13-7(3-1-5-18-11(14)15)9(21)20-8(10(22)23)4-2-6-19-12(16)17/h7-8H,1-6,13H2,(H,20,21)(H,22,23)(H4,14,15,18)(H4,16,17,19)/t7-,8-/m0/s1
4.3 InChlKey
OMLWNBVRVJYMBQ-YUMQZZPRSA-N
4.4 Canonical SMILES
C(CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)CN=C(N)N
4.5 lsomeric SMILES
C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)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