3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-3.2374 1.7275 0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 0.7254 1.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -2.6493 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7916 -3.2456 -0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 -2.3511 0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5596 1.4092 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4487 -0.4973 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 0.7828 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 -1.0314 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0713 0.2586 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3765 -1.4003 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4429 -0.0821 1.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7449 0.0135 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 1.1591 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7595 -0.8849 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -1.9537 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5130 1.6185 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8723 2.4292 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 -1.5046 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4038 0.6807 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7713 0.6694 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 1.3929 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6538 1.3705 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 2.0938 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3793 -2.8131 -2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1687 2.0826 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 -0.1225 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7308 -0.2679 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 2.1589 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9467 -1.8779 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2776 0.9270 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5604 1.4700 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 2.6292 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 2.3260 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8908 2.3166 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 3.4539 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 0.1244 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8621 1.4100 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 -3.7296 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0448 -1.8849 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7185 1.3628 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 2.6458 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3665 -3.8841 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4235 -2.3818 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 -2.3533 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8557 2.6280 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 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
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R)-5-methoxy-2,2-dimethyl-8-phenyl-8H-pyrano[3,2-g]chromene-6,7-diol
4.2 InChl
InChI=1S/C21H20O5/c1-21(2)10-9-13-14(26-21)11-15-16(20(13)24-3)17(22)18(23)19(25-15)12-7-5-4-6-8-12/h4-11,19,22-23H,1-3H3/t19-/m1/s1
4.3 InChlKey
FVNDHUNJJSPPKP-LJQANCHMSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H](C(=C3O)O)C4=CC=CC=C4)OC)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
