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
-5.8729 -1.7365 0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6364 0.4465 0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8392 1.5031 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 2.2981 0.2560 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0334 -1.3076 0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 -0.8752 -0.1228 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 -3.0525 -0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7903 -0.4500 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 -0.9428 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1666 0.0287 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3430 1.4988 -0.1586 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0635 0.6786 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2805 0.0402 0.2393 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8383 0.8641 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3091 0.0134 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 0.0680 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0137 0.4151 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 0.9293 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 -1.3648 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0478 2.6102 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7355 -1.6646 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7281 -1.1423 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8047 -1.9674 -0.8445 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0935 -0.5772 -1.7832 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2836 1.0455 -0.2892 H 1 0 0 0 0 0 0 0 0 0 0 0
6.9987 -0.3417 0.6508 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6473 2.5521 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4142 -0.0869 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 1.3250 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1674 0.6739 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7684 1.4487 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4183 1.0569 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4232 -0.4543 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5233 -1.3892 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8505 -2.0993 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4529 3.6125 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0319 -2.6313 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 -3.6961 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4526 -3.3836 -0.3057 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 15 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 15 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 16 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
16 33 1 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
M ISO 4 23 2 24 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4R)-4-[2-amino-6-[(2,2,3,3-tetradeuteriocyclopropyl)amino]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/i2D2,3D2
4.3 InChlKey
MCGSCOLBFJQGHM-ZOTQTBSBSA-N
4.4 Canonical SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO
4.5 lsomeric SMILES
[2H]C1(C(C1([2H])[2H])NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO)[2H]
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
