3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
2.6183 0.9982 -2.1453 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 0.2222 -0.3568 P 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 -1.0910 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 -0.3075 0.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 1.1823 0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 1.1855 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 -1.1389 0.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 0.0534 -0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7632 1.1959 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6183 2.4337 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 -0.0265 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 0.7856 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0619 2.9597 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 -2.2783 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3882 -1.1226 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 -2.3313 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3838 -3.5351 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7224 -1.4273 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 2.2422 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1062 0.5441 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 2.2011 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8166 2.3191 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 3.1831 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0852 1.4512 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4886 0.8349 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1289 -0.2359 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 3.9112 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3484 2.2663 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 3.1312 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3124 -3.2587 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 -3.9990 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 -3.3337 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2183 -4.2426 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9217 -1.2088 -1.5311 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6694 -1.6410 0.0226 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0732 -2.3024 -0.3959 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5785 2.8362 2.0421 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3256 2.8844 0.4296 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0136 1.8401 1.7105 H 1 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 15 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 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 34 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
M ISO 6 34 2 35 2 36 2 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
4-[bis(trideuteriomethoxy)phosphinothioyloxy]-N,N-diethyl-6-methylpyrimidin-2-amine
4.2 InChl
InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3/i4D3,5D3
4.3 InChlKey
QHOQHJPRIBSPCY-RKAHMFOGSA-N
4.4 Canonical SMILES
CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])OP(=S)(OC1=NC(=NC(=C1)C)N(CC)CC)OC([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
