3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
1.4704 -1.2334 -1.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4643 -1.6085 -1.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9157 -2.2273 -0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 0.9557 -0.4840 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4492 -0.5212 -0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 0.4493 -0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 3.2917 0.2671 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1151 3.9924 1.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9684 2.5090 0.9943 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5740 0.9085 -0.7810 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8733 0.5083 -2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -0.1499 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3184 0.0398 -2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 2.1046 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 -0.1054 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1783 1.7916 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5249 -1.3051 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 -0.2319 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 2.7675 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 4.1844 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3419 0.2385 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 -1.3731 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5350 -1.8056 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 -0.4319 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -2.0435 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7223 -1.5729 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5433 -2.2211 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5533 -2.7274 3.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0661 -1.4648 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1268 -0.4293 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1644 -1.7328 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2858 0.3383 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3233 -0.9651 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3839 0.0704 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0314 1.8881 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7378 1.3350 -2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 -0.3182 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6649 0.2388 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -1.0565 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0183 0.8791 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5712 -0.7033 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5964 5.1658 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 1.1141 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 -1.7483 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 1.5942 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 3.2874 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3689 -0.0579 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 -2.9311 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0743 -2.0339 4.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5333 -2.8565 3.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0599 -3.6957 3.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2942 -0.2128 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1224 -2.5381 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3351 1.1415 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1784 -1.1737 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2867 0.6673 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 2 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 14 2 0 0 0 0
7 20 1 0 0 0 0
8 19 1 0 0 0 0
8 20 2 0 0 0 0
9 19 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
16 19 2 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 27 3 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
27 28 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
4.2 InChl
InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
4.3 InChlKey
SEJLPXCPMNSRAM-GOSISDBHSA-N
4.4 Canonical SMILES
CC#CC(=O)N1CCC(C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N
4.5 lsomeric SMILES
CC#CC(=O)N1CC[C@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N
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
