3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-0.1557 -3.5795 0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 3.2693 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8817 -2.2758 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 0.0443 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 1.7583 0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 -0.0744 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 -1.0461 0.7546 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 -0.0491 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4234 2.1314 0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 2.3951 1.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8251 0.8421 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0539 -1.1718 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 -3.6778 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5772 -1.1519 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 -2.2766 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1058 -0.4810 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1679 -3.9158 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 -1.8460 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2408 -0.8694 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6670 -0.7337 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2563 0.4302 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 2.6711 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 -2.1282 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3853 0.2756 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0503 0.1125 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1892 0.3118 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8852 0.8596 -1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4386 0.2534 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6779 2.2887 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6359 -1.5170 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 3.0445 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 3.9242 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2490 1.0516 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7070 1.1303 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5598 -4.0514 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2929 -4.1839 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0547 -4.9864 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0340 -3.3952 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0169 -2.5348 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2116 2.1789 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2659 -3.0221 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 1.1185 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 1.0234 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4099 -0.6763 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2251 0.2162 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0036 0.9869 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9544 -0.1567 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7569 1.4219 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0021 1.3332 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8519 1.2584 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4986 -2.4109 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6871 3.7080 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 2.1535 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3462 3.5559 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7091 3.6613 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 4.5631 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 4.5204 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5202 3.3011 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6398 1.5873 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1546 0.1322 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0607 1.6915 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0727 1.6294 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 29 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 12 2 0 0 0 0
6 16 1 0 0 0 0
7 30 2 0 0 0 0
8 21 2 0 0 0 0
8 33 1 0 0 0 0
9 33 2 0 0 0 0
10 29 1 0 0 0 0
10 58 1 0 0 0 0
10 59 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
19 28 1 0 0 0 0
20 24 2 0 0 0 0
20 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]propanamide
4.2 InChl
InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
4.3 InChlKey
BEUQXVWXFDOSAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=N1)C2=CN3CCOC4=C(C3=N2)C=CC(=C4)C5=CN(N=C5)C(C)(C)C(=O)N)C(C)C
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
