3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-1.2657 1.7712 0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9885 0.4771 -2.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 1.9351 0.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 -0.3866 0.5148 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4938 1.1240 -0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 -0.1721 0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 -2.8120 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1372 -3.8912 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 -2.6441 0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5887 -0.1399 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9301 0.4144 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 0.8159 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4193 0.7329 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8766 1.6596 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 -1.6583 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1260 0.5694 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 -1.5287 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3411 0.9288 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 0.3640 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4690 -2.6883 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7634 1.2922 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4923 -3.8800 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 1.0196 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2001 0.2367 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1848 1.5474 1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 0.7645 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 1.4198 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6823 0.6179 -1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2583 1.1463 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3444 -0.1998 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1947 1.6978 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3669 -0.9943 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2172 0.9034 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3033 -0.4426 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1278 -1.0887 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3600 1.3268 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 -0.3113 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5379 1.7750 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 0.3855 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6350 1.1932 3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9898 -0.2032 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9537 1.8047 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4020 2.6430 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0573 2.1210 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9805 -4.8406 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2832 1.1228 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 -0.2528 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 -2.0018 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3460 -3.5328 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5635 2.0559 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0810 0.6734 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7301 0.8871 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4350 -0.2103 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 -0.6499 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1322 2.7456 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4370 -2.0411 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9463 1.3328 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1001 -1.0609 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 2 0 0 0 0
3 27 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 15 2 0 0 0 0
7 22 1 0 0 0 0
8 20 1 0 0 0 0
8 22 2 0 0 0 0
9 20 1 0 0 0 0
9 48 1 0 0 0 0
9 49 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 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
21 28 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 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 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 34 2 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-7-(4-phenoxyphenyl)-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-8-one
4.2 InChl
InChI=1S/C25H24N6O3/c1-2-21(32)29-14-6-7-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1
4.3 InChlKey
KSUDUUBCXJUFRL-SFHVURJKSA-N
4.4 Canonical SMILES
C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N
4.5 lsomeric SMILES
C=CC(=O)N1CCC[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
