3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
1.5154 0.4112 -0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -0.9798 1.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 -1.8004 -0.1345 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 0.5278 0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 -0.6925 -0.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5995 -0.4248 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 1.6955 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8059 1.6599 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 0.4770 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 -0.5955 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 2.9619 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5538 2.9179 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0086 -1.7926 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9258 -3.0563 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 -0.3848 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5049 -1.2062 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2086 0.2817 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2958 3.4150 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3866 2.8159 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0692 3.6720 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 3.6116 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 2.7070 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 3.4025 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 -2.7987 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5372 -1.1851 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 -1.3912 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 -3.9018 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 -3.2632 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 -3.0350 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9894 -1.9633 0.2041 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9765 -1.7037 1.6447 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2621 -0.5381 1.2481 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9648 0.9693 -0.7350 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4817 0.8517 -1.7063 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6870 -0.4520 -1.7803 H 1 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 10 2 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
M ISO 6 30 2 31 2 32 2 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-bis(trideuteriomethyl)carbamate
4.2 InChl
InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3/i5D3,6D3
4.3 InChlKey
YFGYUFNIOHWBOB-SCPKHUGHSA-N
4.4 Canonical SMILES
CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C(=O)OC1=NC(=NC(=C1C)C)N(C)C)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
