3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
7.0944 0.0036 -0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0945 -0.0045 -0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5519 -0.0008 -0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5519 0.0006 -0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8922 0.0004 0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 -0.0003 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4840 -0.0064 -2.1786 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 0.0035 -2.1785 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 1.2260 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 1.2256 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7065 -1.2241 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -1.2246 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 0.0011 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3936 0.0003 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 2.4517 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 2.4507 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 -2.4493 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3921 -2.4502 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 0.0014 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 0.0000 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 3.6595 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 3.6591 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 -3.6576 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6944 -3.6582 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8962 0.0040 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8963 -0.0065 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8167 -0.0063 -2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8169 0.0024 -2.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7695 -0.0014 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 0.0001 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 2.5037 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 2.5021 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4798 -2.5007 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 -2.5022 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 0.0044 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 -0.0014 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 4.6002 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 4.5994 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -4.5979 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -4.5988 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5314 -0.8847 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5202 0.9003 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5316 0.8822 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5203 -0.9029 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8994 0.8770 -3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9049 -0.8974 -3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9052 0.8926 -3.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8997 -0.8818 -3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 0.0095 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4774 -0.0092 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 0.0042 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2476 -0.0029 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 29 1 0 0 0 0
1 49 1 0 0 0 0
2 26 1 0 0 0 0
2 30 1 0 0 0 0
2 50 1 0 0 0 0
3 5 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 20 2 0 0 0 0
5 29 1 0 0 0 0
5 51 1 0 0 0 0
6 30 1 0 0 0 0
6 52 1 0 0 0 0
7 27 1 0 0 0 0
7 29 2 0 0 0 0
8 28 1 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 31 1 0 0 0 0
16 22 2 0 0 0 0
16 32 1 0 0 0 0
17 23 1 0 0 0 0
17 33 1 0 0 0 0
18 24 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
4.2 InChl
InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+
4.3 InChlKey
NJSMWLQOCQIOPE-OCHFTUDZSA-N
4.4 Canonical SMILES
C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5
4.5 lsomeric SMILES
C1NC(=NC1)N/N=C/C2=C3C(=C(C4=CC=CC=C24)/C=N/NC5=NCCN5)C=CC=C3
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
