3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-3.0368 -0.2492 0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0360 2.2636 -0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 3.8410 -0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4479 -0.2853 -0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 -2.3892 -0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7198 1.7058 0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1499 -2.2688 -1.8903 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2690 -2.4147 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 -2.4691 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0461 -3.6972 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 -1.6590 0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7909 -2.1432 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8751 0.4647 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 -1.3863 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 -0.0381 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4249 0.7718 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 1.7686 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 0.2950 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 2.0715 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7621 2.5697 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6422 -0.3730 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 0.3065 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 2.0702 -2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5780 -1.7328 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4325 4.5929 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2857 -1.6156 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4575 -2.3382 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 -2.4395 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4608 -1.9843 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 -4.0385 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7507 -4.4930 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8553 -1.8087 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 -3.1494 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 -1.7863 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1980 1.1316 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 -0.3754 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 2.6647 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 -2.3779 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1406 2.5150 -2.3606 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2095 1.0030 -2.2985 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3810 2.5643 -2.6037 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2450 5.5751 -0.8146 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2517 4.1384 -0.9359 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6962 4.7673 0.6807 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5804 2.0856 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 2.1690 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0668 -3.2671 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8414 -1.7304 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 22 2 0 0 0 0
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 26 2 0 0 0 0
6 22 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 26 1 0 0 0 0
7 47 1 0 0 0 0
7 48 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 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 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 20 1 0 0 0 0
19 37 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 38 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
M ISO 6 39 2 40 2 41 2 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[2-cyclopropyl-7,8-bis(trideuteriomethoxy)-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/i1D3,2D3
4.3 InChlKey
HWJPWWYTGBZDEG-WFGJKAKNSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)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
