3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
-0.1690 -3.5867 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2149 3.3070 0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1497 2.2585 -1.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 -2.2742 0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6732 0.0500 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1069 1.7856 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7943 -0.0733 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9098 -1.1788 -0.3331 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5221 -0.0062 0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3902 2.1734 0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0581 -1.1789 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7794 0.9268 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5509 -3.6809 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5826 -1.1747 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2491 -2.2978 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 -0.4653 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2377 -3.9817 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 -1.8294 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2420 -0.9140 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2410 0.4588 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6720 -0.7880 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9967 2.6860 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 -2.1585 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 0.0747 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3488 0.3335 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 0.2046 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7441 1.2529 1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1561 0.3060 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 -1.6859 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6594 2.2091 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2747 4.0010 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6040 2.9459 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2248 1.1027 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6801 1.1976 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3589 -4.2215 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 -3.9747 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 -5.0660 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1570 -3.5370 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0303 -2.5089 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1502 2.2260 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -3.0477 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 0.9825 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 1.2862 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8595 1.1957 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7233 0.3373 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6240 1.8301 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8634 1.8488 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3339 -0.6083 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2449 0.0575 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9676 1.0067 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5868 -2.6887 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5577 3.8193 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 4.6355 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0834 4.5683 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 3.6009 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3583 2.0110 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 3.4224 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9878 1.7682 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0810 1.6951 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1363 0.2049 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1379 4.0985 -0.3902 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 30 1 0 0 0 0
2 61 1 0 0 0 0
3 30 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 11 2 0 0 0 0
7 16 1 0 0 0 0
8 29 2 0 0 0 0
9 20 2 0 0 0 0
9 33 1 0 0 0 0
10 33 2 0 0 0 0
11 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 30 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 24 1 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
16 20 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 21 1 0 0 0 0
19 23 2 0 0 0 0
19 26 1 0 0 0 0
21 25 2 0 0 0 0
21 29 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 26 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 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 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 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]propanoic acid
4.2 InChl
InChI=1S/C24H27N7O3/c1-14(2)31-22(26-15(3)28-31)19-13-29-8-9-34-20-10-16(6-7-18(20)21(29)27-19)17-11-25-30(12-17)24(4,5)23(32)33/h6-7,10-14H,8-9H2,1-5H3,(H,32,33)
4.3 InChlKey
DFLUNRVFVAAWSG-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)O)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
