3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-2.8577 -0.2488 1.8946 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 1.9746 -1.9168 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1411 -1.8804 0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -1.5374 0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -3.3313 -1.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1768 1.0583 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0360 0.2574 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5039 -1.1685 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0381 1.8394 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 -0.4289 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 -1.0386 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 0.1380 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4067 -1.0771 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 2.4035 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 1.1613 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 -1.9357 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7729 -0.1866 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 2.1215 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4370 0.9381 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 -1.5837 2.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4341 3.2390 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8375 -2.2689 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8693 0.6119 -2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6416 -3.0072 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 2.9556 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6871 1.1644 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 3.5048 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4820 -3.6745 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0108 0.0755 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2332 0.8512 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -1.6143 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 -0.9061 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2675 0.0160 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 0.7290 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 2.2242 -2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1449 -0.6066 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 1.6999 2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 -2.4074 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 1.3691 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7955 -2.6390 2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -1.5155 3.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 -1.0309 3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 3.6659 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 0.8029 -3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 -3.3217 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5331 1.7819 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2761 3.1748 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0890 4.1483 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3982 -4.5302 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
1 33 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
2 35 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
3 38 1 0 0 0 0
4 16 2 0 0 0 0
4 22 1 0 0 0 0
5 22 2 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 2 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 18 2 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 20 1 0 0 0 0
12 19 2 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 21 2 0 0 0 0
15 34 1 0 0 0 0
16 24 1 0 0 0 0
17 23 1 0 0 0 0
17 36 1 0 0 0 0
18 25 1 0 0 0 0
18 37 1 0 0 0 0
19 26 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 27 1 0 0 0 0
21 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 46 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(1H-indol-3-yl)ethyl]-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-amine
4.2 InChl
InChI=1S/C23H21N5/c1-15-22(18-7-3-5-9-20(18)27-15)21-11-13-25-23(28-21)24-12-10-16-14-26-19-8-4-2-6-17(16)19/h2-9,11,13-14,26-27H,10,12H2,1H3,(H,24,25,28)
4.3 InChlKey
IDAWNFCAFDXMER-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=CC=CC=C2N1)C3=NC(=NC=C3)NCCC4=CNC5=CC=CC=C54
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
