3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-1.1794 0.1286 -1.6173 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 1.4367 -1.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4287 3.5920 -1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 0.2305 1.8447 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2408 1.8115 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0940 -0.3266 0.4605 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8124 -2.3678 -0.4925 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0599 -3.8081 -0.0831 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 -4.2555 -0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 0.2881 0.3615 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5019 1.4483 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8071 2.2105 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9741 2.6002 -0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6420 0.7761 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3233 3.2632 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8208 -1.6178 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 -2.1569 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2826 -1.7174 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 -3.4610 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -2.7548 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0648 -0.4456 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5002 -3.6229 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 0.1569 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 0.4450 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1403 0.4243 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2924 1.0007 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4182 0.9803 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 1.2685 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1306 1.2806 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2548 -0.1026 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9013 2.1288 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1500 -0.6376 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7964 1.5936 -1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9208 0.2105 -1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1827 -0.4304 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4436 1.0790 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6574 2.1375 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8283 3.0999 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6383 1.5632 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1779 3.2884 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6618 -0.0631 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8494 1.4554 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 0.2494 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 2.5798 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4263 4.1771 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2960 4.0124 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 -2.8470 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3484 -4.7027 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3168 -4.1974 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7050 0.2018 3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 1.2428 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 1.1858 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6827 -0.7862 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8079 3.2068 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2505 -1.7145 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3966 2.2539 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6186 -0.2062 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 46 1 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 16 2 0 0 0 0
7 22 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 48 1 0 0 0 0
9 19 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 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 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
4.2 InChl
InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1
4.3 InChlKey
JSFCZQSJQXFJDS-QAPCUYQASA-N
4.4 Canonical SMILES
C1CC(OCC1NC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=C(C=C4)OC5=CC=CC=C5)Cl)CO
4.5 lsomeric SMILES
C1C[C@H](OC[C@@H]1NC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=C(C=C4)OC5=CC=CC=C5)Cl)CO
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
