3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 0 0 0 0 0 0999 V2000
1.8564 5.3630 0.1022 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.5176 -2.0744 0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8876 -1.1149 -0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 -1.5841 -0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3956 0.6799 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 -1.9860 -0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8951 -0.0991 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 0.2350 -0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2014 -2.3001 -0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8430 2.4370 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1562 -2.5567 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9158 -0.3009 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5738 -2.8062 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2925 -0.6704 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 -0.6514 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3626 -1.0676 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 -1.5010 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3100 -1.3345 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 1.0498 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 -1.8227 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2544 -0.2795 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4201 -1.6616 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0651 -0.5306 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3032 -2.6321 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 -0.6915 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 -2.7930 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3207 0.6201 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7198 -2.1954 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 3.1805 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6074 0.0714 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8057 -1.3110 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 4.4489 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 2.6498 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4239 5.1865 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 3.3873 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 4.6556 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4629 -3.0850 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 -2.9609 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8735 -0.4931 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7688 0.7728 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6788 -2.5254 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8185 -3.8697 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0694 -0.1529 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4016 -0.3765 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 -2.9462 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 0.7951 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4812 0.3512 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 -3.3989 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 0.0615 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 -3.6783 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6831 2.9933 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1643 1.6926 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8844 -3.2680 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4690 0.7344 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8177 -1.7077 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 4.8736 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5045 1.6893 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 6.1739 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 2.9784 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 15 2 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 19 2 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 45 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 46 1 0 0 0 0
8 16 2 0 0 0 0
8 19 1 0 0 0 0
9 18 2 0 0 0 0
9 22 1 0 0 0 0
10 19 1 0 0 0 0
10 29 1 0 0 0 0
10 51 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 27 2 0 0 0 0
22 28 2 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 34 1 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 36 2 0 0 0 0
34 58 1 0 0 0 0
35 36 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-[4-(1H-benzimidazol-2-yl)phenyl]-2-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C26H23FN8O/c27-18-7-11-20(12-8-18)29-25-32-24(33-26(34-25)35-13-15-36-16-14-35)28-19-9-5-17(6-10-19)23-30-21-3-1-2-4-22(21)31-23/h1-12H,13-16H2,(H,30,31)(H2,28,29,32,33,34)
4.3 InChlKey
XGEDDGLPNSLBFE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=NC(=N2)NC3=CC=C(C=C3)F)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5
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
