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
1.4989 0.4104 -0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6934 -0.9813 1.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5749 -1.7978 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 0.5302 0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5189 -0.6924 -0.3722 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5825 -0.4282 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 1.6954 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 1.6613 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 0.4777 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8375 -0.5939 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 2.9610 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 2.9202 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 -1.7884 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 -3.0545 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2156 -0.3867 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4877 -1.2109 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1915 0.2778 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3131 3.4134 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4010 2.8130 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 3.6721 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5984 2.7104 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1416 3.4042 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4808 3.6139 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4311 -2.7941 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5276 -1.1802 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 -1.3869 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 -3.2625 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4755 -3.0335 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 -3.8992 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9707 -1.9684 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9594 -1.7079 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 -0.5438 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6686 -0.4563 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9488 0.9645 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 0.8488 -1.7060 H 0 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
4. 国际命名与标识
4.1 IUPAC Name
[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate
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
4.3 InChlKey
YFGYUFNIOHWBOB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(N=C1OC(=O)N(C)C)N(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
