3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
3.8878 -2.9826 -0.1775 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 2.0252 0.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 1.4804 0.3697 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7244 3.3263 0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8081 2.5171 0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0258 -0.1925 0.4730 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 0.1137 -0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8000 -1.9399 2.6371 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2960 0.7760 -0.2041 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1063 -0.8193 -0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8656 2.9147 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 2.6200 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 0.4483 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 1.3014 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 3.6926 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1673 3.6323 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2879 1.2758 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 1.1703 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 -0.6962 0.5783 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4225 -2.0424 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0169 -0.7924 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 -0.2152 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2442 -1.1368 -1.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3796 -0.5365 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8108 -1.5365 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3979 -3.2615 3.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 -1.3074 3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 -1.2249 -3.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9697 -0.6247 -2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1732 -1.8071 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1968 -0.9689 -3.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5881 0.4180 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4352 -3.2086 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2838 -3.9583 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5712 1.5397 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 -0.1401 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2976 -0.1862 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1920 3.1499 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 3.8708 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 4.6690 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 4.6056 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 3.8094 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 3.0467 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 4.3294 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2816 -0.8662 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9517 0.0463 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 -0.7504 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4506 -2.4239 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -2.7721 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 -1.3576 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9933 -0.2695 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6622 -3.7121 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2499 -3.9451 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 -3.1838 4.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 -0.2797 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 -1.2382 4.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6518 -1.8649 3.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2334 -1.4965 -4.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0309 -0.4261 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6563 -1.0385 -4.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4209 -3.6466 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1971 -5.0355 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8876 1.7028 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 2.4680 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4526 1.3067 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 34 1 0 0 0 0
2 18 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 44 1 0 0 0 0
5 17 2 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 45 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
7 47 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 22 2 0 0 0 0
9 32 1 0 0 0 0
10 30 1 0 0 0 0
10 32 2 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 28 1 0 0 0 0
23 50 1 0 0 0 0
24 29 2 0 0 0 0
24 51 1 0 0 0 0
25 30 2 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 31 2 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 33 1 0 0 0 0
31 60 1 0 0 0 0
32 35 1 0 0 0 0
33 34 2 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
4.2 InChl
InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
4.3 InChlKey
AYCPARAPKDAOEN-LJQANCHMSA-N
4.4 Canonical SMILES
CC1=NC2=C(C(=N1)NC3=NNC4=C3CN(C4(C)C)C(=O)NC(CN(C)C)C5=CC=CC=C5)SC=C2
4.5 lsomeric SMILES
CC1=NC2=C(C(=N1)NC3=NNC4=C3CN(C4(C)C)C(=O)N[C@H](CN(C)C)C5=CC=CC=C5)SC=C2
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
