3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
-1.5713 3.5274 -0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3261 0.5655 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0600 -0.8910 0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -0.2563 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 1.3391 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5576 -1.6007 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9319 0.7919 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 -2.7488 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 2.3305 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5450 2.1107 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6488 0.0236 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0397 1.9835 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 -3.4541 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8846 -1.7802 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2976 -4.6002 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3713 1.4618 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2311 3.3068 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5437 3.1975 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8520 -0.6899 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0398 1.4433 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0046 0.9683 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9299 -5.2891 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 0.4414 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 0.9337 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 0.4587 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3102 -0.0867 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4046 0.7582 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5119 -1.4405 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7006 0.2493 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8078 -1.9493 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9022 -1.1044 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7083 -2.4444 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 -3.4791 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8950 -0.7454 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1991 -3.8465 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 -2.7420 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3058 -2.7611 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 -4.2181 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7343 -5.3356 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 4.1772 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1637 3.3160 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0644 4.1612 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 2.9670 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 1.8220 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.9731 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2257 -6.1057 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4582 -4.5871 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8166 -5.7098 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8401 0.9274 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 0.0785 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2653 1.8160 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6699 -2.1130 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5528 0.9071 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9650 -3.0034 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9113 -1.5006 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 2 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
10 18 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
15 22 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-butyl-9-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C28H24O3/c1-3-4-8-22-15-26(29)31-28-18(2)27-24(16-23(22)28)25(17-30-27)21-13-11-20(12-14-21)19-9-6-5-7-10-19/h5-7,9-17H,3-4,8H2,1-2H3
4.3 InChlKey
AOGKQONRJOZQIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=CC(=O)OC2=C(C3=C(C=C12)C(=CO3)C4=CC=C(C=C4)C5=CC=CC=C5)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
