3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-6.2911 -2.3419 0.1627 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.5255 2.0114 0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5047 1.9145 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 -0.8903 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 -0.1383 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 1.3268 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5010 -0.7192 0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8235 0.5708 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3932 3.0585 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 0.7549 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 -2.1680 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 0.3772 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 2.0387 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 -0.0368 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 2.7652 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 0.6561 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 -2.6364 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 -3.2183 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 -1.4429 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 0.6012 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 -0.0396 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 -2.1285 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6418 -1.4255 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1958 1.1103 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8860 3.8556 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5122 3.3696 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 -2.0672 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 3.0033 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 3.7101 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 2.2780 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 -2.7655 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6213 -1.9088 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 -3.5928 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -3.4301 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7734 -4.1603 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5363 -2.8862 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 -2.0383 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5288 0.5211 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4558 -3.2118 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 2.2046 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7452 0.7757 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7288 0.7585 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 12 2 0 0 0 0
6 20 1 0 0 0 0
7 20 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 21 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-bromo-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
4.2 InChl
InChI=1S/C17H18BrN5O/c1-10(2)23-17(19-11(3)21-23)14-9-22-6-7-24-15-8-12(18)4-5-13(15)16(22)20-14/h4-5,8-10H,6-7H2,1-3H3
4.3 InChlKey
WLTNPZPMVAIRRH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=N1)C2=CN3CCOC4=C(C3=N2)C=CC(=C4)Br)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
