3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 0 0 0 0 0 0999 V2000
0.0391 -2.4640 -0.0371 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 -0.9660 0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4213 -2.5102 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 -2.8216 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 2.3607 0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4645 -0.0174 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4462 -3.4759 0.0888 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5815 0.9605 -0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 1.5419 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6758 1.7764 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 1.3882 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 1.8947 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4470 2.4656 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 0.1606 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9816 2.0873 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 1.1087 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0575 3.8462 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 -0.3058 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 -3.7197 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 -3.1751 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6768 -0.1351 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2380 0.6424 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 2.3523 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 2.6833 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 0.9448 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3470 2.7412 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5187 0.9915 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 2.9991 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 2.1708 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 1.2397 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7502 4.5781 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8447 4.1266 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4302 3.9345 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 1.8087 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7405 -0.7601 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 -0.9917 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 -4.1399 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3206 -2.7900 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -4.4482 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 -3.0925 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 -2.2447 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 -3.9917 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1452 -1.1023 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8731 0.5283 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1615 0.2978 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
2 14 1 0 0 0 0
5 13 1 0 0 0 0
5 16 2 0 0 0 0
6 14 2 0 0 0 0
6 16 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate
4.2 InChl
InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)
4.3 InChlKey
DSKJPMWIHSOYEA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)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
