3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 0 0 0 0 0 0999 V2000
8.5831 -2.1470 0.0668 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.7663 -3.0856 -0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5906 -0.9273 0.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9854 0.2079 -1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5577 -1.1201 -0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1303 1.1350 -0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8596 0.2013 -0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3390 0.9377 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4621 3.0393 0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 2.9406 0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5764 1.1445 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2917 -1.7844 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1724 -2.5968 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 -2.8089 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 -3.5135 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 -3.8890 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5376 0.2979 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 -1.8575 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7439 0.9769 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0245 -1.0890 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0319 0.2546 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 1.9441 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4938 -0.1945 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2811 1.0553 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 -0.2376 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6283 2.3602 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 1.6084 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 2.2788 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2808 1.0934 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2121 -0.1463 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9663 -1.3243 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5318 2.9793 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 0.7514 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 2.4734 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2177 3.4225 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8338 -0.0683 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1700 -2.1847 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2679 -2.1279 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 -1.0883 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0491 -3.2029 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 -1.9573 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -2.3345 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 -3.2670 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 -2.9702 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9765 -4.3909 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 -4.8659 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -3.9601 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 2.5264 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5854 2.6461 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3003 -0.9372 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 -0.4633 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8865 0.3898 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0628 1.6687 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1449 0.4312 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2356 -1.2508 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 3.0061 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3555 1.8044 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2706 1.6501 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2081 0.5167 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 3.9478 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3299 3.7168 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 -0.3230 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 4.4822 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9332 0.4691 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8564 -0.3259 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4375 0.6427 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9071 -1.6257 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5136 -3.0623 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2052 -2.5288 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4682 -2.8484 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2021 -2.6898 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4032 -1.5260 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 18 2 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 30 2 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 17 2 0 0 0 0
8 28 1 0 0 0 0
9 26 1 0 0 0 0
9 28 2 0 0 0 0
10 28 1 0 0 0 0
10 34 1 0 0 0 0
10 60 1 0 0 0 0
11 33 1 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
20 21 2 0 0 0 0
21 29 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 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
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 32 1 0 0 0 0
27 33 2 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
31 38 1 0 0 0 0
32 35 2 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 35 1 0 0 0 0
35 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
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]pyridin-3-yl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C27H34BrN7O3/c1-17-20-16-30-25(32-23(20)35(24(36)22(17)28)18-7-5-6-8-18)31-21-10-9-19(15-29-21)33-11-13-34(14-12-33)26(37)38-27(2,3)4/h9-10,15-16,18H,5-8,11-14H2,1-4H3,(H,29,30,31,32)
4.3 InChlKey
UTSOLZWQDXJQRH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCN(CC4)C(=O)OC(C)(C)C)C5CCCC5)Br
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
