3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
6.9465 3.8558 -0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -2.4740 -1.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3321 1.8595 -1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0426 2.5861 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 -0.6365 0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 -0.3468 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 -2.5388 0.2936 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 -0.6699 0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 -4.6030 -0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 -4.6685 -0.5779 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5433 1.2846 -0.8403 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0150 0.4742 0.7072 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7056 1.1314 2.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0715 1.5401 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6870 2.2678 2.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7452 3.2706 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 -1.9578 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1601 2.9651 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 -2.5783 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 -1.5334 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 -3.9517 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4281 2.2448 -2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 -1.6126 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 -3.8666 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 -0.4918 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 0.5274 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4434 0.6846 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0425 2.8907 -3.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2132 -0.1776 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 -1.3540 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 -1.1968 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6978 -0.0309 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2337 1.4530 1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1059 1.7782 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1610 1.1237 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5074 0.4051 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1247 2.3463 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9931 -0.0199 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7532 0.3816 2.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 1.5290 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2920 1.0740 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 2.0327 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3955 2.7776 3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6855 1.8434 2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7808 3.7786 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4955 4.0374 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1776 1.1978 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3690 -4.4190 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 -0.0189 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -4.2108 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 -5.6665 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2699 2.3701 -3.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3268 3.9353 -2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 -2.1697 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1831 -1.8761 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1195 0.0576 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1163 -0.9535 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 0.8805 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5350 2.0101 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7970 2.1968 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7050 2.7522 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 1.8604 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9391 1.6311 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1022 -0.0848 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0728 -0.3663 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1697 1.0182 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7321 1.8927 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7524 2.9783 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3448 2.9604 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 23 2 0 0 0 0
3 35 2 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 20 2 0 0 0 0
7 17 2 0 0 0 0
7 24 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
8 49 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 50 1 0 0 0 0
10 51 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
22 28 2 0 0 0 0
22 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
26 33 1 0 0 0 0
27 29 2 0 0 0 0
27 34 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 35 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
4.2 InChl
InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1
4.3 InChlKey
JCCIICHPRAAMGK-GOSISDBHSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1C)NC(=O)C2=NN(C3=NC=NC(=C23)N)C4CCCN(C4)C(=O)C=C)CC(=O)N(C)C
4.5 lsomeric SMILES
CC1=C(C=CC(=C1C)NC(=O)C2=NN(C3=NC=NC(=C23)N)[C@@H]4CCCN(C4)C(=O)C=C)CC(=O)N(C)C
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
