3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
4.1318 -3.1408 0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 -2.9410 -0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 -1.0805 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 -0.5175 0.0818 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 3.3518 -0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 1.7859 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 3.3588 -0.3009 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 -2.4184 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 -1.0355 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2147 -0.1261 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 -3.1212 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 -1.8126 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 1.2292 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 2.1031 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0280 0.4490 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 2.0634 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3909 -0.0121 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2464 4.6005 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 -1.2689 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 0.7987 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 -1.7147 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6849 0.3529 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0291 -0.9038 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3346 -2.3583 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 -2.9968 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 -1.4953 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 -0.0146 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -4.1577 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7692 -2.6317 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 -1.3149 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1891 -1.8810 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 1.7910 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 5.2299 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 5.0781 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 4.4169 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9914 -1.9113 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 1.7787 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4438 0.9830 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0583 -1.2458 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5956 -3.3657 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 21 1 0 0 0 0
2 40 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 10 2 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 14 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1-methyl-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-6-yl)phenol
4.2 InChl
InChI=1S/C16H17N5O2/c1-20-15-13(10-17-20)16(21-5-7-23-8-6-21)19-14(18-15)11-3-2-4-12(22)9-11/h2-4,9-10,22H,5-8H2,1H3
4.3 InChlKey
BJVRNXSHJLDZJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=N1)C(=NC(=N2)C3=CC(=CC=C3)O)N4CCOCC4
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
