3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.0032 -2.4806 0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8673 -0.3145 -0.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 0.2257 0.6745 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9637 0.9711 -0.4421 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 -1.4178 -0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 2.0665 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 2.2390 0.7131 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6010 3.5490 0.2795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -0.6250 1.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9950 -0.1693 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 0.9755 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3325 1.5798 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4780 -0.6582 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5953 -1.4635 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 -0.2918 2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6843 -0.2495 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 -0.3264 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7414 -1.0188 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 2.2171 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6742 -2.6847 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2554 -0.3567 -2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7830 -1.0490 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5399 -0.7179 -1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 -1.6523 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 0.6023 2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 -1.1184 3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 -0.1380 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 -0.0810 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 -1.2946 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 2.0572 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 2.6397 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5785 2.9174 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 1.7912 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 -3.5277 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0325 -2.8710 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5450 -2.5959 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 -0.1087 -3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7829 -1.3336 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3504 -0.7443 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 3.5476 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2521 4.0370 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
18 22 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-hydrazinyl-1,3-dimethyl-7-[(1R)-1-phenylethyl]purine-2,6-dione
4.2 InChl
InChI=1S/C15H18N6O2/c1-9(10-7-5-4-6-8-10)21-11-12(17-14(21)18-16)19(2)15(23)20(3)13(11)22/h4-9H,16H2,1-3H3,(H,17,18)/t9-/m1/s1
4.3 InChlKey
XSWGXXOGWQRSGR-SECBINFHSA-N
4.4 Canonical SMILES
C[C@H](C1=CC=CC=C1)N2C3=C(N=C2NN)N(C(=O)N(C3=O)C)C
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
