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
-7.6626 -1.7056 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9877 -1.8002 -1.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3754 -1.4666 0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 0.4560 0.5135 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 -0.4010 0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 2.8349 0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5461 4.1233 -0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5659 3.1031 -0.5090 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 -0.0822 0.8743 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4511 -0.8323 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0426 -0.9813 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 -1.3918 2.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3885 -2.2335 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 1.7639 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3974 1.7632 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5642 -1.2732 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 0.4011 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 2.9997 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 -0.1674 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5087 -0.4881 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 3.9731 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1554 -0.3758 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6055 -0.5078 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3833 -0.7593 -2.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 -0.9241 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 -1.0561 -1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -1.2642 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0875 -1.2112 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0651 -2.0068 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2171 0.1776 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1723 -1.4137 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3244 0.7709 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3019 -0.0248 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 0.8067 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -0.1597 3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 -1.6575 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0529 -0.4489 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4110 -1.8659 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7848 -1.9950 3.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5200 -0.5571 2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7725 -3.1274 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4009 -2.5707 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8060 0.3264 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 4.8925 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 -0.1198 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9138 -0.3510 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 2.2841 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 4.0218 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 -0.1762 -3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1163 -1.5553 -2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0845 -1.0965 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 -1.3187 -2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9689 -3.0890 0.1709 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4817 0.8203 -0.8902 H 1 0 0 0 0 0 0 0 0 0 0 0
8.9335 -2.0331 1.2464 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4279 1.8520 0.1960 H 1 0 0 0 0 0 0 0 0 0 0 0
9.1645 0.4370 1.2618 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 17 2 0 0 0 0
6 14 2 0 0 0 0
6 21 1 0 0 0 0
7 18 1 0 0 0 0
7 21 2 0 0 0 0
8 18 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
M ISO 5 53 2 54 2 55 2 56 2 57 2
4. 国际命名与标识
4.1 IUPAC Name
1-[(3R)-3-[4-amino-3-[4-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1/i3D,4D,5D,8D,9D
4.3 InChlKey
XYFPWWZEPKGCCK-OZUAZJOXSA-N
4.4 Canonical SMILES
C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=CC=C(C=C2)C3=NN(C4=NC=NC(=C34)N)[C@@H]5CCCN(C5)C(=O)C=C)[2H])[2H]
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
