3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-1.7005 -2.5172 -0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3522 1.3605 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5606 0.1449 -1.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 -2.1409 0.0469 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 0.9806 -0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 -0.0287 -0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4717 -1.0864 0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1081 1.1085 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4601 -0.1093 0.7244 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 -0.8324 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5042 -3.3559 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 -0.3460 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 -0.8269 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 -2.1455 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8712 -3.1448 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 -1.1497 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9320 2.1496 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4026 -0.3269 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 1.0525 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 -0.5688 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 0.8123 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5257 2.6458 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 3.2685 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 1.6250 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4839 -0.1701 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 1.0069 0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7658 2.2762 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4946 0.3183 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 -4.0723 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4473 -3.7355 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2334 -3.0620 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 -4.1217 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 -2.5964 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0357 1.8839 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1144 1.7309 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8208 -1.2136 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8528 3.5064 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 1.8636 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 2.9497 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9029 2.9155 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 4.1014 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 3.6670 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 2.7061 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5280 -0.4427 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9086 0.3169 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2491 2.9657 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4690 2.0728 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9014 2.8039 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3754 0.0124 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2924 -0.5867 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 28 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 18 2 0 0 0 0
7 25 1 0 0 0 0
8 25 2 0 0 0 0
9 28 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 34 1 0 0 0 0
19 24 2 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
4.2 InChl
InChI=1S/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/m0/s1
4.3 InChlKey
SIKYDKLGPWRPMZ-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C)N1C(=NC=N1)C2=CN3CCOC4=C(C3=N2)C=CC(=C4)OC(C)C(=O)N
4.5 lsomeric SMILES
C[C@@H](C(=O)N)OC1=CC2=C(C=C1)C3=NC(=CN3CCO2)C4=NC=NN4C(C)C
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
