3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
1.9722 -0.0912 2.3924 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 -0.1738 0.4507 P 0 0 2 0 0 0 0 0 0 0 0 0
2.2593 1.2385 -0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9415 -0.9159 -0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4383 -0.9671 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1639 0.9169 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 -1.3838 -0.3733 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4615 0.1825 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8927 1.2673 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8326 0.7137 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4136 -1.0338 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0037 -0.1139 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 2.1975 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 -0.6439 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8531 0.6137 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 -1.6166 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 1.5881 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 3.4427 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 -2.3684 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8196 -2.8525 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3530 2.2078 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9644 1.4855 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6792 0.9354 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 1.6378 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9041 0.9292 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 -0.0226 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4674 -0.7466 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2226 -1.8365 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2654 -1.4471 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 2.4876 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 1.4567 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 -2.6382 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3783 2.3587 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 0.8483 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 1.1030 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7932 4.2186 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0685 3.8485 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 3.2051 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 -2.5949 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 -2.8632 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 -3.9329 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -2.6224 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6834 -2.3551 -0.0889 H 0 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 13 1 0 0 0 0
4 14 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 15 2 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 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
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-tert-butylpyrimidin-5-yl)oxy-ethoxy-propan-2-yloxy-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3
4.3 InChlKey
AWYOMXWDGWUJHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OC1=CN=C(N=C1)C(C)(C)C)OC(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
