3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
0.8892 -2.2946 0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 -0.5234 2.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9987 2.1935 -0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -1.1613 4.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4723 1.1454 0.8974 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 -0.4353 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 -0.8767 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 0.5299 -3.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 -1.0840 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 0.2493 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -0.1733 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 -0.1675 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6304 -0.8635 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2111 -0.2727 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1897 -2.1628 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2396 0.4038 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3436 0.1422 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 -1.1070 2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4994 -0.7171 -4.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 1.6868 -3.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8547 3.5450 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 2.2323 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9551 -0.5342 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 -3.1712 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3146 -0.9404 3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7758 -1.5277 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2952 -2.8219 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 4.4869 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 4.2193 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8854 0.8414 -3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9362 -0.2845 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 0.7268 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2974 0.2614 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 1.3781 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 -1.4353 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 -1.5447 -3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 -0.5008 -5.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 -1.0603 -3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 1.4390 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 1.9288 -4.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 2.5888 -3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 3.3175 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3946 0.4350 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 -4.1727 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8065 -1.2905 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9558 -3.5730 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9222 3.9990 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 5.3924 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 4.7895 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3926 5.1471 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 3.5611 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8825 4.4581 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 22 2 0 0 0 0
4 25 2 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 18 2 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 23 2 0 0 0 0
14 17 1 0 0 0 0
15 24 2 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 25 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-N-[2-(2-oxo-6-propan-2-ylchromen-4-yl)-1-benzofuran-3-yl]propanamide
4.2 InChl
InChI=1S/C24H23NO4/c1-13(2)15-9-10-20-17(11-15)18(12-21(26)28-20)23-22(25-24(27)14(3)4)16-7-5-6-8-19(16)29-23/h5-14H,1-4H3,(H,25,27)
4.3 InChlKey
USGCTVWGDZEQMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)OC(=O)C=C2C3=C(C4=CC=CC=C4O3)NC(=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
