3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 0 0 0 0 0 0999 V2000
4.1175 -0.4880 0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3875 -2.6790 0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5129 0.8307 0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 2.7633 -1.1712 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2086 4.3022 -1.4467 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 3.9106 -0.4879 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 -1.2439 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7929 0.1705 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6949 -1.3583 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4743 0.2166 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2595 -1.3769 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7300 -2.7749 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8267 -3.6797 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8637 -4.1772 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 2.0244 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4022 0.3602 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 2.3245 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 1.2658 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3943 3.5141 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9269 1.0639 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4811 3.8837 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 0.3781 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 1.5531 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 0.1820 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 1.3568 2.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4674 0.6712 2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3937 -0.6538 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 -1.3826 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3585 -2.7715 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0815 -0.6627 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2035 -3.4492 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9265 -1.3404 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9876 -2.7337 -1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8389 -1.8846 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4382 0.4813 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -1.7183 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8224 -1.9493 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2862 0.9416 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8054 0.3054 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3588 -0.6051 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0625 -1.1721 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4875 -2.0685 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7256 -2.7452 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0618 -4.4129 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2786 -3.2912 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8461 -4.4409 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5028 -4.9836 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 -0.5717 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1078 4.5375 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6779 -0.0072 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 2.0905 3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5716 3.3476 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 4.7810 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7266 1.7380 3.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4295 0.5545 2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8467 0.3197 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 -1.2390 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7506 -3.3394 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0403 0.4226 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2506 -4.5341 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5365 -0.7834 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6453 -3.2614 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 21 2 0 0 0 0
6 19 1 0 0 0 0
6 52 1 0 0 0 0
6 53 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)
4.3 InChlKey
AECDBHGVIIRMOI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(C1)CC2CC(C2)N3C=C(C4=C(N=CN=C43)N)C5=CC(=CC=C5)OCC6=CC=CC=C6
4.5 lsomeric SMILES
-
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
