3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-7.0299 -2.2060 0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3181 -2.2203 2.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9787 0.9486 1.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4867 -1.4061 -1.1379 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8944 -1.6226 -0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8174 0.6113 -0.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 -0.1809 -0.9562 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3186 2.8497 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2895 4.0990 0.5809 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 3.1710 0.3354 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 0.0789 -0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4530 -0.2713 -2.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 -1.1274 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8644 -0.8219 -2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1456 -1.9953 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 1.8519 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9025 -1.7704 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 1.8733 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 0.5933 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5646 -1.3614 2.0426 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4976 3.0506 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 0.0765 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 0.0752 2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6296 3.9357 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2284 -0.5786 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 0.2332 -1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 -1.0766 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6203 -0.2647 -2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2213 -0.9197 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3692 -1.1727 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4474 0.0948 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1802 -2.2049 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3366 0.3299 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0693 -1.9699 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1475 -0.7024 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 0.9094 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 -1.0162 -2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3043 0.6177 -3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8519 -1.9586 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 -0.8464 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5927 -0.0232 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 -1.1366 -3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4896 -2.8412 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1778 -2.3338 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 -1.5428 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9315 0.3142 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0676 0.2665 3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 4.7941 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9696 -3.1220 2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6975 -0.7126 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 0.7422 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 2.4072 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 4.0448 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9598 -1.6026 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1577 -0.1390 -3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 1.8572 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8433 0.9225 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1233 -3.1940 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4011 1.3179 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7008 -2.7736 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8406 -0.5191 2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 20 1 0 0 0 0
2 49 1 0 0 0 0
3 23 1 0 0 0 0
3 56 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 19 2 0 0 0 0
8 16 2 0 0 0 0
8 24 1 0 0 0 0
9 21 1 0 0 0 0
9 24 2 0 0 0 0
10 21 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 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 29 2 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 35 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
4.2 InChl
InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)
4.3 InChlKey
NWKPMPRXJGMTKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
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
