3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.6653 0.2440 -0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2627 -2.0536 0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 -1.3740 0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 1.9552 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3266 2.6902 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 3.0718 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 0.5236 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9793 -0.4184 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5580 -1.7035 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 -1.0452 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5674 -2.7910 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 -0.6077 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -1.1992 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1432 0.7417 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 -0.4414 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3113 1.4995 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4974 0.9081 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 2.2000 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0264 3.3702 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7143 2.1954 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 2.8241 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 4.0095 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 -0.1700 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -2.3756 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 -2.5638 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0834 -3.7495 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 -2.9054 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 -2.2497 -0.6014 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2553 1.2322 0.8492 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4389 -0.9020 -0.7434 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3003 2.5478 0.6663 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4074 1.4976 -0.1144 H 1 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 10 2 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
M ISO 5 28 2 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
4-cyclopropyl-6-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-amine
4.2 InChl
InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)/i2D,3D,4D,5D,6D
4.3 InChlKey
HAORKNGNJCEJBX-VIQYUKPQSA-N
4.4 Canonical SMILES
CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])NC2=NC(=CC(=N2)C3CC3)C)[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
