3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-1.0371 -4.1446 -1.2449 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 -2.5565 1.5816 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0741 -2.5867 0.8674 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3992 1.6870 0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0807 0.1237 0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 -0.1197 -0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 0.0389 0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 0.0868 0.3087 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0831 -1.8791 -0.5000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 -2.0043 -0.6244 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3021 -0.2181 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9832 1.5222 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5237 0.2905 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2754 1.9382 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 -0.6056 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 1.2109 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 -0.7225 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 -0.7491 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 1.3143 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 2.2998 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8371 2.5709 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 -2.2016 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 3.5427 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0536 3.6781 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9259 -2.5164 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4194 -1.2983 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2533 0.2510 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 2.1541 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1563 1.6731 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4250 0.1430 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6633 -0.2507 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4074 1.4072 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 3.0102 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 2.2187 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8996 2.6866 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 -2.8074 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1026 4.4192 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5186 4.6572 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 15 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
8 19 1 0 0 0 0
9 15 2 0 0 0 0
9 25 1 0 0 0 0
10 17 1 0 0 0 0
10 25 2 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]morpholine
4.2 InChl
InChI=1S/C15H13ClF2N6O/c16-13-20-14(23-5-7-25-8-6-23)22-15(21-13)24-10-4-2-1-3-9(10)19-12(24)11(17)18/h1-4,11H,5-8H2
4.3 InChlKey
AJQZNMCGFMDKGJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=NC(=N2)N3C4=CC=CC=C4N=C3C(F)F)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
