3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
3.7610 1.0228 -0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4158 0.3491 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8822 2.2231 0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5949 -2.3648 -0.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 -1.6980 -0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1197 -0.6366 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8498 -0.1489 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 -0.1758 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 -0.5808 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 0.7791 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4580 -1.1903 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 -1.0314 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 -0.0843 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4786 -1.5602 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4221 0.7911 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1024 1.2739 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 1.7411 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 -0.5221 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 0.5382 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 1.7980 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 0.2293 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6927 -0.1515 2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9170 0.8079 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 -0.6406 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2808 0.5167 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9329 -0.9318 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7887 -0.3532 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6686 -2.2422 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2378 -1.9692 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1312 -2.2817 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5698 -1.5132 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0882 0.4850 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1010 1.8259 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5178 0.7962 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6572 2.7915 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 2.6505 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2966 0.0399 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5191 -1.2307 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7551 0.3917 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 -2.5415 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5399 1.4844 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 -1.0969 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9425 0.9696 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3164 -1.6101 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2953 -1.2540 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 18 2 0 0 0 0
6 27 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 17 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-6-(4-hydroxyphenyl)-2-(2-methoxypropan-2-yl)furo[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C21H18O6/c1-21(2,25-3)17-8-13-15(27-17)9-16-18(19(13)23)20(24)14(10-26-16)11-4-6-12(22)7-5-11/h4-10,22-23H,1-3H3
4.3 InChlKey
ZOHYOAYYYIFCIL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC2=C(C3=C(C=C2O1)OC=C(C3=O)C4=CC=C(C=C4)O)O)OC
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
