3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 1 0 0 0 0 0999 V2000
-4.7730 3.2433 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 -5.1020 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1578 -2.3515 0.2231 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5835 3.1542 -0.7929 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 1.8785 -0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 4.1531 -1.0741 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4660 0.7323 0.2569 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 1.1870 0.1271 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -1.5344 -0.3827 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8309 -0.5856 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2929 -0.1839 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5853 -0.4547 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5399 -1.9938 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 0.4384 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -0.0213 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2095 -1.5043 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9019 1.8317 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 -3.7641 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4214 0.8824 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 2.7268 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6268 2.2522 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 3.0560 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 1.8275 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4380 2.8913 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8613 4.0447 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 2.4976 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 -0.6322 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8824 0.5734 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 -3.8281 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 -2.8273 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1021 -0.9601 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 -3.2579 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 -2.3002 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 -4.1245 -2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6210 -3.3872 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8860 1.1046 2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7669 0.3381 3.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5788 0.8364 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0315 -0.9085 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8502 -1.3565 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3791 0.3901 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2350 -2.7027 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 -2.0456 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1952 -1.7317 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2508 -1.7202 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8538 2.2452 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 -4.4011 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0492 -4.0051 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 -4.0358 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 0.4759 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 3.7939 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8934 4.0964 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 4.9091 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8235 0.8635 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8157 -0.5165 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 -0.2119 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1376 -4.3012 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 -4.8693 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4502 -4.5392 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 -3.2167 -3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1697 -4.1689 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 -2.4703 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1644 -3.2154 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 -2.5973 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0144 2.1757 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7484 -5.7166 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7870 0.7823 4.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6456 -0.7369 3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 29 1 0 0 0 0
2 66 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
4 52 1 0 0 0 0
5 22 1 0 0 0 0
5 23 2 0 0 0 0
6 22 2 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
9 27 1 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 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 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 53 1 0 0 0 0
27 31 2 0 0 0 0
28 36 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 33 2 0 0 0 0
32 57 1 0 0 0 0
33 64 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 37 2 0 0 0 0
36 65 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
4.2 InChl
InChI=1S/C28H31N7O2/c1-5-13-34-25(36)20-15-29-26(32-24(20)35(34)23-8-6-7-22(31-23)27(2,3)37)30-19-9-10-21-18(14-19)16-33(4)17-28(21)11-12-28/h5-10,14-15,37H,1,11-13,16-17H2,2-4H3,(H,29,30,32)
4.3 InChlKey
JSZFIXAMFNNRKS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)NC4=CC5=C(C=C4)C6(CC6)CN(C5)C)O
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
