3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-3.0757 -2.2027 -0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 2.5523 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 0.3404 -0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 -0.9099 -0.7648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 1.4161 -0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -2.4166 0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 0.6000 -1.6627 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 -0.3325 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3729 -0.1544 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1333 -0.1064 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8691 1.1279 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1178 -1.2706 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 -1.1043 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 1.2944 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 0.1782 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 -1.1069 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 1.1476 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2241 0.3569 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4962 -3.4767 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 3.6381 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 0.4293 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0222 -1.3050 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 0.3769 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 1.9590 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6857 -2.2428 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3113 2.0049 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8255 -2.7337 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 -3.1171 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -4.2346 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3752 -3.6415 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 -3.6240 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2899 4.5616 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 3.6575 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 3.6435 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 1.2934 -2.5149 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6820 -0.4875 -2.6247 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1153 0.5562 -2.5051 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7230 -0.1639 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 1.5349 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 16 2 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 18 2 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 18 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 16 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
17 26 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
M ISO 3 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[3,5-dimethoxy-4-(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/i3D3
4.3 InChlKey
IEDVJHCEMCRBQM-HPRDVNIFSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
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
