3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
1.6080 0.3263 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 -0.8119 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 -1.9714 0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 -3.2193 0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0061 3.1204 -0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 0.5887 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6661 0.6732 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 0.7662 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 1.1127 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0361 0.9353 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0487 1.0282 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 0.4869 -2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 0.6812 2.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1922 1.3929 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 -0.8783 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5740 -2.0612 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1104 -2.0025 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4507 -0.9136 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 -3.2120 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6996 -1.1056 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1237 0.3244 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 -0.0596 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0457 1.3704 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2946 1.1785 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2389 2.2502 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5703 0.9991 -2.2155 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5926 1.1641 2.0756 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0261 1.1575 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -0.5502 -2.6606 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0872 1.1549 -2.6198 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5983 0.7160 -3.4079 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1135 1.3523 2.5023 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6472 -0.3445 2.6695 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6329 0.9759 3.3063 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4864 2.0135 0.7633 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4796 1.9377 -0.9956 H 1 0 0 0 0 0 0 0 0 0 0 0
7.7544 0.4546 -0.0518 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6547 -2.1207 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9295 -2.8950 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 -4.1895 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9660 -2.0652 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 0.5055 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5908 -0.2245 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7803 2.3271 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
1 28 1 0 0 0 0
2 15 2 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
3 39 1 0 0 0 0
4 17 2 0 0 0 0
4 19 1 0 0 0 0
5 25 3 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
M ISO 8 26 2 27 2 29 2 30 2 31 2 32 2 33 2 34 2
M ISO 3 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-[3,5-dideuterio-2,4,6-tris(trideuteriomethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
4.2 InChl
InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)/i1D3,2D3,3D3,10D,11D
4.3 InChlKey
ILAYIAGXTHKHNT-UXJCIKOESA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C([2H])([2H])[2H])NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C([2H])([2H])[2H])[2H])C([2H])([2H])[2H]
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
