3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
0.5233 2.5222 -2.0699 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 4.1334 -1.3609 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 -5.6445 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 3.2478 0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 -2.8628 -0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8064 1.4547 0.3888 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 0.7467 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 -0.7181 0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 1.1399 0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3455 -1.0799 -0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 2.1677 -0.3674 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3254 -3.4530 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0210 -3.7723 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 1.0949 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 2.8940 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 -1.4906 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 0.5855 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 -4.7739 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5054 -5.0766 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2221 1.8431 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 3.5465 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 0.2443 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9100 0.0821 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 1.9873 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 0.9899 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1136 -1.1962 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 2.9822 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2608 0.6173 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4328 -1.5503 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4888 -0.6613 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2056 -2.8022 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -3.6233 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 -3.9717 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -3.3408 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3083 0.0225 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0721 1.3674 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 3.3353 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 3.0951 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4811 -5.2735 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 -4.6171 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8581 -4.9217 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 -5.8000 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1687 1.6698 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3448 1.4997 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8913 3.2137 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6541 4.6342 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 -1.8976 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4562 3.2857 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0880 1.3009 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 -2.5352 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5034 -0.9650 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 17 2 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 22 2 0 0 0 0
11 24 2 0 0 0 0
11 25 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
4.2 InChl
InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
4.3 InChlKey
HGVNLRPZOWWDKD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=NC(=N2)N3C4=CC=CC=C4N=C3C(F)F)N5CCOCC5
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
