3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 45 0 0 0 0 0 0 0999 V2000
-5.0840 1.3318 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1715 -1.9722 -0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 0.2926 -0.7434 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7820 -3.0693 0.3132 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 0.1082 -1.2526 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -1.1202 0.3552 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2198 0.9021 -0.7508 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 2.0217 -1.9543 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 -1.8517 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 -1.0784 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0612 -1.6469 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4460 -1.1559 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 -0.9095 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 -2.8581 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 0.8057 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 0.2697 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9596 0.0105 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5793 1.2938 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1382 0.5314 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 0.2333 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2050 2.6119 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 1.8495 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2161 -0.6315 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2973 2.8897 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4948 -0.0252 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3621 1.1668 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 -1.3148 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9188 -2.8634 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 -1.7238 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4825 -1.1750 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 -3.6018 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2845 1.0871 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 -0.2691 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 2.4493 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 2.5350 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 3.4218 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 2.0659 2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9425 -1.5826 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 3.9159 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3998 -0.4089 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0450 1.9672 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 14 2 0 0 0 0
5 10 1 0 0 0 0
5 15 2 0 0 0 0
6 13 2 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 31 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
4.2 InChl
InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
4.3 InChlKey
UTLPKQYUXOEJIL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5
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
