3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 0 0 0 0 0 0999 V2000
-4.6430 -2.2085 -1.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3698 -1.7237 -0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8063 -1.2783 -0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1645 -0.5375 1.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2801 -0.3939 -0.6819 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 1.5093 -0.2651 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4936 1.0315 0.4822 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1151 -0.1760 0.6169 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 3.7124 -0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 3.3604 0.1409 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 1.4202 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0865 -1.1886 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 -1.9750 -1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 -2.2715 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 -3.0170 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -3.3876 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 1.0061 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 -0.9949 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 1.8076 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7303 -0.1025 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 1.2303 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0262 3.1658 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9954 -0.7657 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7607 2.2076 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8003 2.8370 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 1.6021 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7796 -0.2099 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5368 0.5221 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2687 -0.3176 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 1.6393 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4256 -0.6574 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7594 -0.4744 -2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 2.7598 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 3.0144 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1412 -1.7964 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 0.8934 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1336 -1.1543 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8417 3.5931 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5041 -2.2494 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2850 -2.8300 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3540 -2.4466 -1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1170 -0.6379 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3452 -1.7068 2.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7491 -2.8113 3.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 -0.5928 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4569 -1.3355 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7267 -2.4819 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1342 -2.6804 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 -1.8757 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 -2.5789 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 -3.8856 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 -4.3457 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 -3.4937 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8235 3.9022 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6928 2.8863 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7660 2.7980 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7427 1.7303 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1233 2.0549 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0746 2.3849 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 -0.2510 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4681 -1.0646 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3315 0.9601 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0316 -0.2356 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4742 -1.2746 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5652 0.4786 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 4.3682 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7010 -0.9899 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4733 0.2701 -2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 3.6614 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 -0.1856 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0485 -0.6996 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5553 -0.3790 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7282 4.6661 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5896 -2.7179 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0489 -3.0433 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4103 -2.4075 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4134 -3.4939 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1727 -3.4517 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2030 -1.7179 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6239 -3.2470 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3593 -2.8687 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8348 0.2235 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1979 -0.2829 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1315 -0.9385 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2491 -1.2262 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7809 -0.9410 3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3493 -2.4002 4.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3453 -3.5763 3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8680 -3.2941 4.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 23 1 0 0 0 0
2 37 1 0 0 0 0
3 31 1 0 0 0 0
3 35 1 0 0 0 0
4 31 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 17 2 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 30 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 31 1 0 0 0 0
9 22 1 0 0 0 0
9 25 2 0 0 0 0
10 25 1 0 0 0 0
10 33 1 0 0 0 0
10 66 1 0 0 0 0
11 33 2 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 16 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 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 22 2 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 54 1 0 0 0 0
23 32 2 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 34 1 0 0 0 0
30 36 2 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 38 1 0 0 0 0
34 38 2 0 0 0 0
34 69 1 0 0 0 0
35 40 1 0 0 0 0
35 41 1 0 0 0 0
35 42 1 0 0 0 0
36 70 1 0 0 0 0
37 39 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
39 43 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
43 44 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
44 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyridin-3-yl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C33H45N7O4/c1-7-8-19-43-23(3)28-22(2)26-21-35-31(37-29(26)40(30(28)41)24-11-9-10-12-24)36-27-14-13-25(20-34-27)38-15-17-39(18-16-38)32(42)44-33(4,5)6/h13-14,20-21,24H,3,7-12,15-19H2,1-2,4-6H3,(H,34,35,36,37)
4.3 InChlKey
SCWKOLRZBMGTNT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=C)C1=C(C2=CN=C(N=C2N(C1=O)C3CCCC3)NC4=NC=C(C=C4)N5CCN(CC5)C(=O)OC(C)(C)C)C
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
