3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-0.3961 2.6872 -1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1728 1.3655 1.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 0.5071 -0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 -0.5513 0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6021 3.7371 0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 -2.2367 -0.5320 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5899 -0.3001 0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 0.6553 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 1.3366 0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8471 -0.6829 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 -1.3907 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 2.6283 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9888 0.5925 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 -0.3509 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3806 0.0028 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 -1.5504 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4510 -1.0271 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3955 -0.8832 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 -2.4363 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0765 -2.1027 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6623 0.4833 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 1.3337 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3461 1.5623 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 -1.3537 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -0.5063 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0764 -1.6005 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 -2.3437 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 -0.0718 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5234 4.6645 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 3.6748 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 0.9505 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 -1.8599 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4341 -0.6232 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 -3.3893 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8666 -2.7933 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0142 -2.8991 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6948 -2.5063 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5096 -0.6539 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5407 0.6148 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 11 1 0 0 0 0
4 17 2 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 17 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 17 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
4.2 InChl
InChI=1S/C13H19N5O2/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17)/t10-/m0/s1
4.3 InChlKey
UMKJQJGLFKDADN-JTQLQIEISA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=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
