3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-6.2463 0.1078 0.4482 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 -0.7087 0.5613 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3341 0.9611 0.4657 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1307 -0.8558 1.3739 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6724 0.5117 0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4962 -1.4711 -0.6623 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 0.3428 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1318 -0.2096 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 0.0052 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 0.7192 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 -0.0277 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 1.0804 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5798 1.2464 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9878 0.2735 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4551 -1.2991 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4232 0.1380 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 2.3059 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 -1.0095 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 -1.7837 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6472 -0.3268 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 -0.4221 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3084 1.4879 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 1.8111 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7937 0.8826 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 -0.6614 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 0.8121 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2123 -0.5120 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3547 -1.7560 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7208 -2.0624 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 2.9361 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 2.7980 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3665 2.2681 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1400 -1.3260 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 -2.7046 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 8 2 0 0 0 0
5 16 2 0 0 0 0
5 20 1 0 0 0 0
6 19 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 21 1 0 0 0 0
12 13 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chloropyrimidin-4-yl)-N,2,3-trimethylindazol-6-amine
4.2 InChl
InChI=1S/C14H14ClN5/c1-9-11-5-4-10(8-12(11)18-20(9)3)19(2)13-6-7-16-14(15)17-13/h4-8H,1-3H3
4.3 InChlKey
DVGMRZQSSNNTFY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=CC(=CC2=NN1C)N(C)C3=NC(=NC=C3)Cl
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
