3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.9987 1.1493 0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 -0.2078 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4375 2.4148 0.2014 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 -1.1483 -0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6251 0.8871 -1.0340 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5199 -0.3619 -0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7271 -1.9248 -0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3603 1.0337 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3792 -0.5711 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 2.3125 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 -1.8095 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3074 3.1209 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9236 0.1097 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 0.3247 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 -2.1522 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6728 -0.0180 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 -2.7877 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0836 -1.2564 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3694 4.5859 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 0.4253 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1316 -0.6431 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 -2.1028 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5119 -1.3802 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 -1.0275 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8703 2.6390 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 1.2727 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 -3.1132 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1572 -3.1684 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1882 -2.3247 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 -3.6497 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1343 -1.5351 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 5.0238 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 5.0329 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9112 4.8675 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 1.4337 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6055 0.6391 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 1.7861 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -3.1223 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8067 0.5577 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4537 -2.0931 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5103 -0.9321 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 -1.9241 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 24 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
4 22 1 0 0 0 0
5 16 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 39 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-3-N-[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]benzene-1,3-diamine
4.2 InChl
InChI=1S/C16H19N7/c1-10-4-5-12(17)7-13(10)21-16-6-11(2)22-23(16)15-8-14(18-3)19-9-20-15/h4-9,21H,17H2,1-3H3,(H,18,19,20)
4.3 InChlKey
QFCHPUMHHBMFGJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)N)NC2=CC(=NN2C3=NC=NC(=C3)NC)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
