3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
-8.1760 4.0586 0.2705 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0693 3.7711 0.6986 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8079 3.5180 -1.3310 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 -0.1598 -2.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8925 -2.5962 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6234 -1.0185 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 0.0839 -1.0724 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 0.1899 0.1673 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -0.5236 2.4610 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6167 0.2784 1.3778 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 -0.9723 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7847 0.9981 0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4853 1.4946 -0.2935 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 -0.8753 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6282 -0.6275 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6387 -1.7132 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 -0.1202 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2198 -0.3547 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 -3.0570 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 -1.0146 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 -0.8023 2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2587 0.7343 -2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0459 -1.6670 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 -3.7094 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2409 -0.0349 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 -3.0145 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -3.8264 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5059 0.7973 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5464 -1.4567 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2967 1.1534 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5711 1.5872 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6129 -0.4582 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4616 0.7569 1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3561 0.8746 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8251 -0.8977 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9575 2.1023 -2.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3575 1.8111 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8265 0.0384 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5928 1.3928 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1085 3.2591 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 -0.0314 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 -1.7892 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 0.0364 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 -1.1765 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0815 0.0897 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 1.7006 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 0.9101 -3.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 -4.7588 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 -3.5891 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 -4.8758 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 -3.4004 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 -3.8160 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9934 0.0724 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 -0.0118 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3922 1.1264 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3827 -0.3071 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9846 1.3645 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5143 1.0372 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4222 1.2304 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0216 -1.9474 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7354 1.4749 -3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3426 3.1242 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1043 2.1182 -3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7878 -0.2869 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3852 2.1068 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 40 1 0 0 0 0
3 40 1 0 0 0 0
4 18 2 0 0 0 0
5 29 2 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 17 2 0 0 0 0
8 25 1 0 0 0 0
9 21 1 0 0 0 0
9 25 2 0 0 0 0
10 25 1 0 0 0 0
10 28 1 0 0 0 0
10 53 1 0 0 0 0
11 23 1 0 0 0 0
11 29 1 0 0 0 0
11 54 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 33 1 0 0 0 0
13 31 2 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
31 36 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 37 1 0 0 0 0
34 59 1 0 0 0 0
35 38 2 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
38 39 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[7-[(2,5-dimethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C27H25F3N8O2/c1-15-8-9-20(32-24(39)17-6-5-7-19(11-17)27(28,29)30)12-21(15)38-14-18-13-31-25(34-23(18)36(3)26(38)40)33-22-10-16(2)35-37(22)4/h5-13H,14H2,1-4H3,(H,32,39)(H,31,33,34)
4.3 InChlKey
NBZFRTJWEIHFPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3=O)C)NC5=CC(=NN5C)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
