3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 0 0 0 0 0 0999 V2000
-0.9593 -3.7885 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0984 2.2412 -0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 1.6564 1.4040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 -2.2126 -0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2156 -0.7527 0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3890 2.0140 0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2456 -0.0357 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2807 -1.8873 0.8159 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9575 0.3585 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6349 2.5117 0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4297 -0.0542 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6087 -1.1990 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3185 -3.6392 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1378 -1.3258 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4190 -2.5309 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5829 -0.3101 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 -3.9828 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6911 -1.3299 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7928 -1.6573 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 -1.3389 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 0.7080 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 -0.3809 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -2.5253 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7122 -0.7022 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5493 -0.0291 -1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2025 2.8111 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 -0.1286 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0053 -0.1286 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3959 1.3682 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 -2.2408 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4276 4.0554 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 3.1955 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5612 1.5215 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0042 1.7437 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 3.5819 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9932 4.4131 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 -4.0412 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 -4.0508 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 -3.4376 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 -5.0496 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6893 -2.2585 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 0.5110 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5027 -3.4788 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4437 2.2183 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8470 -1.7227 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6037 -0.1265 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6907 -0.7487 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4689 -1.0392 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7651 0.5850 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5108 0.3844 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 0.8391 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 0.8311 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7651 -3.1411 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 3.7847 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 4.5990 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1433 4.7459 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 3.7675 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4630 2.3057 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3961 3.8057 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3342 2.2376 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2868 2.3735 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5467 0.7971 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1812 4.0018 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6816 3.5789 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9973 3.9946 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5219 4.4104 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0819 5.4466 -0.5760 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 1 0 0 0 0
2 35 1 0 0 0 0
3 29 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 30 2 0 0 0 0
9 21 2 0 0 0 0
9 33 1 0 0 0 0
10 33 2 0 0 0 0
11 24 1 0 0 0 0
11 25 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 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 23 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
18 28 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 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
35 36 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 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]propanoate
4.2 InChl
InChI=1S/C26H31N7O3/c1-7-35-25(34)26(5,6)32-14-19(13-27-32)18-8-9-20-22(12-18)36-11-10-31-15-21(29-23(20)31)24-28-17(4)30-33(24)16(2)3/h8-9,12-16H,7,10-11H2,1-6H3
4.3 InChlKey
GEPYFMNKRMHMLU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)(C)N1C=C(C=N1)C2=CC3=C(C=C2)C4=NC(=CN4CCO3)C5=NC(=NN5C(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
