3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 0 0 0 0 0 0999 V2000
7.3990 -0.8362 -0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6472 -1.3129 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7884 2.2285 0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 2.3388 -0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 0.0940 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8861 0.1481 -0.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9732 0.8713 -0.2396 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4615 0.0079 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6730 -0.0451 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7315 -1.1215 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 0.4715 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1148 -0.0925 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 0.0471 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5044 1.0349 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9933 -1.0924 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1889 0.2449 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 0.4106 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7757 0.9224 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9379 -1.1980 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0141 1.1543 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 -1.1515 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 1.2007 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9594 1.0182 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8621 -0.0921 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6526 1.1910 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3008 -2.3588 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 1.6851 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6250 -0.6139 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6665 1.9430 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 -0.3560 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0119 -2.0152 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4997 0.7268 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4636 -1.3240 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6947 -2.4355 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3135 -1.5183 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5551 -0.1752 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6967 2.0586 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4137 -2.1514 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5675 2.0649 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 -2.0552 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1851 2.1645 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4726 0.7631 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0599 -0.7912 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1426 -0.8111 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6978 -3.2163 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6611 2.5246 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9891 -1.6108 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 2.9445 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6052 -1.1723 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8143 -3.0518 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6985 1.7654 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5457 -1.4147 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1890 -3.3782 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1557 -2.1903 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5801 0.1758 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 23 2 0 0 0 0
4 25 2 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
6 44 1 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 24 2 0 0 0 0
9 12 1 0 0 0 0
9 19 2 0 0 0 0
9 20 1 0 0 0 0
10 26 2 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 31 2 0 0 0 0
16 32 2 0 0 0 0
17 27 2 0 0 0 0
17 28 1 0 0 0 0
18 25 1 0 0 0 0
18 29 2 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
24 33 1 0 0 0 0
24 42 1 0 0 0 0
26 34 1 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 35 1 0 0 0 0
31 50 1 0 0 0 0
32 36 1 0 0 0 0
32 51 1 0 0 0 0
33 34 2 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
35 36 2 0 0 0 0
35 54 1 0 0 0 0
36 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1-benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C29H19N3O4/c33-27(30-21-15-11-19(12-16-21)29-32-23-6-2-4-8-25(23)36-29)18-9-13-22(14-10-18)31-28(34)26-17-20-5-1-3-7-24(20)35-26/h1-17H,(H,30,33)(H,31,34)
4.3 InChlKey
ALQIZRCPSILFNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(O2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6O5
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
