3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-5.5208 -1.9568 0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 0.4463 0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 1.5287 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 2.3132 0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 -1.3012 0.1119 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 -0.8550 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4293 -3.0399 -0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 -0.4575 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3957 -0.9827 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1276 0.0021 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3281 1.5316 -0.1271 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0446 0.7346 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2389 0.0473 0.2941 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8259 0.8937 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 0.0824 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 0.0200 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0515 0.4348 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2307 0.9426 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4643 -1.3656 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0675 2.6327 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6817 -1.6515 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6955 -1.1314 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0256 -0.6347 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 -2.0102 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9642 -0.3624 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2479 1.0101 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 2.5805 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 1.4055 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3896 0.0032 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1549 0.6382 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 1.4492 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4217 1.0927 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3947 -0.4444 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7396 -1.3479 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5703 -1.9877 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 3.6390 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6487 -2.8540 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2034 -3.6885 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5224 -3.3661 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 37 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 18 1 0 0 0 0
4 20 2 0 0 0 0
5 16 1 0 0 0 0
5 21 2 0 0 0 0
6 17 2 0 0 0 0
6 21 1 0 0 0 0
7 21 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 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
4.2 InChl
InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
4.3 InChlKey
MCGSCOLBFJQGHM-SCZZXKLOSA-N
4.4 Canonical SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO
4.5 lsomeric SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO
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
