3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
1.6959 -6.6926 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4103 2.6719 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5384 2.6321 -1.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4055 4.2844 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1542 2.2011 0.8008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3543 -0.6894 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 2.2546 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 -1.8477 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 -4.0122 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0705 0.1108 -0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 -1.7283 -0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4091 3.2676 -0.3470 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1112 0.6248 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0011 0.7425 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9479 0.8478 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7579 2.0692 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7071 2.1724 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0013 -0.8550 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7828 -2.2205 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5402 -2.6499 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8739 2.5286 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 -2.7763 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 -4.4110 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 -4.9116 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1697 -0.4240 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0431 -5.8773 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -6.3516 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2563 0.5212 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8132 2.9545 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 1.7427 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 0.2148 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 2.6581 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 1.1301 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3583 2.3518 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6940 3.1497 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7559 4.3166 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 1.3955 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3899 0.6551 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 -0.0844 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6661 0.0267 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 0.8349 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 2.9088 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4294 2.1054 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3312 2.2812 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0050 3.0145 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3652 -3.8157 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9357 -4.2634 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 -3.8025 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 -4.6672 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 -4.8125 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 -6.2098 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 -6.0318 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3424 -6.5095 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1564 -7.0353 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0991 3.0420 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3825 2.1368 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0290 3.9020 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 2.0077 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 -0.7242 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 3.6056 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 0.8251 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2128 4.1375 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1981 5.2712 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3355 3.5054 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7733 4.2461 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 21 2 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 35 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
8 22 2 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 18 1 0 0 0 0
10 25 2 0 0 0 0
11 20 2 0 0 0 0
11 25 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 62 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[6-[4-(methoxycarbonylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C24H29N7O5/c1-34-23(32)26-17-5-3-16(4-6-17)20-27-21(29-11-13-36-14-12-29)19-15-25-31(22(19)28-20)18-7-9-30(10-8-18)24(33)35-2/h3-6,15,18H,7-14H2,1-2H3,(H,26,32)
4.3 InChlKey
IMXHGCRIEAKIBU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)C(=O)OC)C(=N2)N5CCOCC5
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
