3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-6.6493 -2.8860 -0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6454 0.0639 -0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4884 -0.0532 -0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 -0.4325 -1.1483 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1698 1.6068 0.1547 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 -1.5346 -0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9007 0.8314 0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7372 0.8107 -1.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8203 -0.1285 1.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3180 0.2671 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4024 -0.6992 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4864 0.9007 -2.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6532 -0.9971 2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 0.0267 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 0.4673 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2199 0.4345 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 -0.0311 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 -0.4496 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 -0.0893 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 0.9027 2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -1.2376 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6598 1.0032 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7130 -0.2010 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9792 -1.2934 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0532 0.9474 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1971 -0.2605 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2373 0.6161 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9104 -0.5736 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 -1.7837 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2945 -0.2988 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4272 1.0603 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8961 3.0108 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6814 1.8206 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7649 0.8799 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7597 0.9892 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3435 -0.6827 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4377 -1.7522 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9138 -0.6733 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5649 -0.9893 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5819 -0.0809 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4942 1.3053 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9596 1.5631 -3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7511 -2.0218 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1897 -1.0459 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6607 -0.5849 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1704 0.8433 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7646 -0.8248 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2198 1.2364 3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 0.0935 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 1.7524 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 -2.0954 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 1.9056 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4590 -2.1930 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6049 1.8076 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1632 -2.3386 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1083 -1.0012 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3121 1.6772 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3361 3.1156 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3102 3.3788 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8371 3.5625 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 39 1 0 0 0 0
4 14 2 0 0 0 0
4 18 1 0 0 0 0
5 27 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
6 55 1 0 0 0 0
7 26 2 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
22 25 2 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl]phenyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
4.2 InChl
InChI=1S/C25H28N6O/c1-15-11-22(31-13-16(2)27-17(3)14-31)26-12-21(15)18-5-7-19(8-6-18)23-28-24-20(25(32)29-23)9-10-30(24)4/h5-12,16-17,27H,13-14H2,1-4H3,(H,28,29,32)/t16-,17+
4.3 InChlKey
WCPTUQOMNJBIET-CALCHBBNSA-N
4.4 Canonical SMILES
CC1CN(CC(N1)C)C2=NC=C(C(=C2)C)C3=CC=C(C=C3)C4=NC5=C(C=CN5C)C(=O)N4
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=NC=C(C(=C2)C)C3=CC=C(C=C3)C4=NC5=C(C=CN5C)C(=O)N4
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
