3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.6463 -1.2909 0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -2.8952 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0270 -1.8459 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2783 2.7835 0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8816 3.0182 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 -2.4982 -0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 0.6907 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 -0.6905 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 0.3722 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 1.2280 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7063 0.9059 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -1.5420 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 1.5682 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 -1.0102 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 0.9555 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 -0.4880 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8763 1.6561 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9777 -1.1374 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3452 0.8697 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 1.0016 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1488 -0.3924 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6863 0.7910 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4620 0.7078 -1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5377 0.7697 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 -3.5273 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1938 2.3048 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9817 0.4881 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4145 2.0188 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7911 0.9021 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0161 1.5718 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1091 -0.8858 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8603 -1.3603 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0563 -0.2112 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1359 1.5650 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7991 0.7036 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3797 1.4620 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9431 -0.2349 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0142 1.0764 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5694 -3.3747 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 -3.1443 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 -4.6002 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9817 3.3602 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 -2.7656 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 13 2 0 0 0 0
5 17 1 0 0 0 0
5 42 1 0 0 0 0
6 18 1 0 0 0 0
6 43 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 14 2 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C19H18O6/c1-9(2)4-5-10-8-11-16(23)14-12(20)6-7-13(21)18(14)25-17(11)19(24-3)15(10)22/h4,6-8,20-22H,5H2,1-3H3
4.3 InChlKey
XOFZQNNUVXEIJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C=CC(=C3C2=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
