3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
3.3321 -1.6840 0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4799 2.2916 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 -2.3568 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 2.7896 -0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6213 1.7033 0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5331 -1.1725 -0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1063 -1.0163 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7815 0.5026 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1980 0.4127 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 -0.7888 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4848 -0.9513 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -0.0428 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 -1.1918 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 1.6204 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 1.2369 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 -0.3387 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2719 1.3212 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 -1.4758 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5797 0.8213 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 -0.5524 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 -0.5220 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1999 -0.4349 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 -0.8977 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4701 -0.8015 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 -0.7143 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3395 -0.6430 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7358 -0.4782 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4645 0.6511 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8689 0.7474 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8839 1.9648 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 2.3903 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9448 -2.5453 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 -0.4507 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 -0.3010 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9594 -0.9436 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0906 -0.8085 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 3.1150 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9398 0.3103 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3531 -1.3562 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2703 2.6090 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0902 -1.9881 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2056 -1.4006 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9123 1.4370 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2376 -0.2258 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5467 1.1068 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6790 2.6913 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3187 1.8723 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2399 2.3867 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
2 37 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 20 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
10 13 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 15 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
21 24 1 0 0 0 0
21 33 1 0 0 0 0
22 25 2 0 0 0 0
22 34 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
26 27 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 28 2 0 0 0 0
27 42 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,7,8-trihydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]dibenzofuran-1,4-dione
4.2 InChl
InChI=1S/C23H18O7/c1-11(2)7-8-29-13-5-3-12(4-6-13)18-20(26)21(27)19-14-9-15(24)16(25)10-17(14)30-23(19)22(18)28/h3-7,9-10,24-26H,8H2,1-2H3
4.3 InChlKey
JGNNFUCTZNTOCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC=C(C=C1)C2=C(C(=O)C3=C(C2=O)OC4=CC(=C(C=C43)O)O)O)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
