3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
-5.9041 0.5008 0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 2.0347 0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1074 0.1670 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 2.0887 -0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7057 -1.4318 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8092 -0.2929 0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 -2.6454 0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 -0.7706 -0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3520 -0.6039 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 0.1206 0.2835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1050 -0.5771 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3279 -0.1029 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8841 -0.4278 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 -0.1752 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 1.5396 -0.1226 C 1 0 0 0 0 0 0 0 0 0 0 0
1.8824 1.0222 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3160 1.0188 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0178 -1.4649 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8751 -1.7825 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 -0.0560 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6525 -1.5990 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4922 1.1987 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 -0.7853 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 0.1316 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 -0.5423 1.8612 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1250 -1.3958 0.3191 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0940 2.0836 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7419 0.1333 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8161 -0.4108 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 -3.5385 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7245 -2.6611 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 28 1 0 0 0 0
2 17 2 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 15 2 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 18 2 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
7 18 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
M ISO 3 15 13 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
2-amino-9-[4-[dideuterio(hydroxy)methyl]cyclopent-2-en-1-yl]-1H-purin-6-one
4.2 InChl
InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/i4D2,5+1
4.3 InChlKey
XSSYCIGJYCVRRK-TTYOAZMQSA-N
4.4 Canonical SMILES
C1C(C=CC1N2C=NC3=C2N=C(NC3=O)N)CO
4.5 lsomeric SMILES
[2H]C([2H])(C1CC(C=C1)N2[13CH]=NC3=C2N=C(NC3=O)N)O
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
