3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-1.5346 -1.2875 -1.2173 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1115 -2.0420 0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -0.9220 -1.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0359 1.9803 1.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1958 1.2033 -0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 1.0836 0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8884 0.5187 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7278 1.4260 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 0.9434 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1930 0.0068 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7536 -0.8128 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 0.9292 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 -1.3005 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 1.7441 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 -1.7629 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5354 0.0530 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 -0.4769 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 2.8711 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0466 -1.2130 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 1.6206 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2496 1.2203 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 0.8807 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6334 -0.2661 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8338 -0.0452 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 -1.5416 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6874 -1.1191 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1245 -2.6154 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3325 -2.4041 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4477 1.3279 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3012 1.9498 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 2.8058 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 1.4129 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 -2.7911 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0533 3.4989 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2349 2.9500 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 3.3217 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0075 -1.6648 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2786 0.9685 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7428 1.5942 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2884 2.0298 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 0.7077 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 1.8185 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 0.8759 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 -1.7183 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6404 -1.0319 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 -3.6161 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9961 -3.2411 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5736 2.3861 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4562 0.7739 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2848 1.0555 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 18 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
14 20 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 21 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 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide
4.2 InChl
InChI=1S/C23H21NO5/c1-13-12-28-20-10-21-17(8-16(13)20)14(2)18(23(26)29-21)9-22(25)24-11-15-6-4-5-7-19(15)27-3/h4-8,10,12H,9,11H2,1-3H3,(H,24,25)
4.3 InChlKey
PYLJQXBMJKBCCN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=COC2=CC3=C(C=C12)C(=C(C(=O)O3)CC(=O)NCC4=CC=CC=C4OC)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
