3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-1.3745 2.3225 0.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3790 -0.3105 1.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9353 1.6494 0.7362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 3.5622 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 0.4127 -1.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5393 -2.2867 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 -1.5605 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7874 -0.2336 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 0.1898 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 0.3802 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4141 1.5085 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 1.8524 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1274 1.1702 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 -1.0470 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4314 -0.9345 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1071 -1.3780 2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6619 -2.7210 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1347 -0.0316 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 1.3067 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 1.0999 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7597 -1.9969 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1239 2.5477 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 -0.7347 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7490 -1.5033 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7978 -3.2639 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 -3.1828 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 -2.2281 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 -1.3845 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1898 0.4647 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5493 -0.3875 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 2.9347 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 1.4752 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 -1.7296 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6721 -0.5346 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3102 -0.9856 2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7936 -1.9447 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2673 -3.3416 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4079 -3.3133 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1792 -1.8654 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 0.1884 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 1.8763 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 -0.5704 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3777 -0.8626 -2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2777 -1.6779 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7261 -1.8602 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7381 -3.8008 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 -3.0751 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9783 -3.9206 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 2 0 0 0 0
4 22 2 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 20 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 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-(3-methylbutyl)acetamide
4.2 InChl
InChI=1S/C20H23NO4/c1-11(2)5-6-21-19(22)8-16-13(4)15-7-14-12(3)10-24-17(14)9-18(15)25-20(16)23/h7,9-11H,5-6,8H2,1-4H3,(H,21,22)
4.3 InChlKey
AROAWKUKFBYMKY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=COC2=CC3=C(C=C12)C(=C(C(=O)O3)CC(=O)NCCC(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
