3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
1.7791 0.7984 2.3005 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 0.1338 0.4713 P 0 0 0 0 0 0 0 0 0 0 0 0
0.9111 -1.0792 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3500 -0.4298 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 1.2153 -0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0343 0.1708 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1716 -0.8454 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 1.4803 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3765 0.1851 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8387 1.9430 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6337 2.5989 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4528 -1.0163 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 -2.0014 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1553 -2.1473 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3686 -3.1695 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 -1.6370 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 2.4618 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 -1.9305 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 3.2690 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1361 1.3371 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 1.1705 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 2.8531 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 2.1552 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5684 2.8356 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 3.5141 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 2.2988 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 -3.0862 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0942 -3.5230 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4298 -2.9001 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2395 -3.9867 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 -1.5349 1.6073 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1603 -2.4534 0.3099 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0464 3.0108 0.2026 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3330 2.2879 -0.7942 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9060 -1.1122 0.0945 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1154 -2.0205 -1.1880 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6258 -2.8582 0.2973 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6884 3.4325 -1.8430 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9564 2.7311 -2.8399 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2714 4.2394 -1.9490 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 12 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 9 2 0 0 0 0
7 13 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 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 27 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
16 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
M ISO 8 31 2 32 2 33 2 34 2 35 2 36 2 37 2 38 2
M ISO 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-bis(1,1,2,2,2-pentadeuterioethoxy)-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3/i1D3,2D3,6D2,7D2
4.3 InChlKey
FHIVAFMUCKRCQO-HXOHQZFQSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OP(=S)(OC1=NC(=NC(=C1)C)C(C)C)OC([2H])([2H])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
