3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-5.7615 -0.6132 -1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9745 -1.6811 0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5388 -1.8975 -1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 -1.3588 0.8221 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3841 0.5588 0.8294 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3910 -0.3243 0.6155 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8069 2.9387 0.6886 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 4.1604 -0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2220 3.0821 -0.6106 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 0.0649 1.3197 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6310 -0.6015 2.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4000 -0.8823 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0011 -1.0979 3.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 -2.0119 2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 1.8494 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8982 -1.2526 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 1.8082 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 0.4426 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9569 -0.4628 -1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 3.0203 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8907 -0.1616 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5835 0.2746 -3.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9640 0.3494 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5080 -1.8519 -2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 4.0503 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 -0.5835 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 -0.3230 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3692 -1.1665 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 -0.9060 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3430 -1.3278 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6866 -1.2922 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8329 0.0925 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6964 -2.0673 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9892 0.7022 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8525 -1.4577 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9989 -0.0729 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3473 0.9689 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2273 0.1101 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -1.4465 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5156 -0.3761 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 -1.7685 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9003 -1.6302 4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6539 -0.2342 3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6443 -2.3010 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0544 -2.9312 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4512 0.4282 -3.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1436 1.2523 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8245 -0.2828 -3.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7580 0.7344 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4800 1.2075 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4777 -0.2130 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2461 -1.7934 -2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0221 -2.3412 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7069 -2.5258 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6739 4.9820 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3950 -0.4641 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 -0.0032 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 2.2499 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 3.9840 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 -1.4927 -2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 -1.0400 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 0.7181 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5875 -3.1462 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1055 1.7798 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6388 -2.0612 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8996 0.4015 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 18 2 0 0 0 0
7 15 2 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 25 2 0 0 0 0
9 20 1 0 0 0 0
9 58 1 0 0 0 0
9 59 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C27H30N6O3/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30)
4.3 InChlKey
NTSAEGNFPKKRLX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)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
