3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
0.2765 -2.3698 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4495 -0.4576 0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 1.7141 -1.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4250 -2.0322 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 1.4362 -0.9331 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 -3.0046 1.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 -0.5483 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6850 -0.2902 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 -0.0750 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 -1.8363 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7968 -1.5931 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 0.2995 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0843 -0.1459 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 0.4385 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4413 1.2962 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 -0.9009 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 -1.4489 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 -2.1727 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 -2.6583 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 0.6219 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -2.1901 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4909 2.3203 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8762 1.4115 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 3.6310 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0849 1.2867 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2609 4.5998 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7466 4.2426 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3302 -1.1933 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9318 -2.7572 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5824 2.1108 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0701 0.2654 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 1.2793 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8433 1.5739 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 -3.1879 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0887 1.3325 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0462 -0.0416 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 -3.6628 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 1.9501 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 2.1782 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 2.0140 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5768 -3.8572 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 4.1051 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 5.3932 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2811 5.0555 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 3.6348 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 4.4405 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 5.1967 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9124 -1.9041 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0276 -0.4848 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7975 -1.7126 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7303 -2.2463 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0135 -2.8614 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4840 -3.7555 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8228 2.8202 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4679 2.6845 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8440 1.4650 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9505 0.0040 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0076 -0.6464 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0914 0.6543 0.3739 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 16 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 12 2 0 0 0 0
6 21 1 0 0 0 0
6 41 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 19 1 0 0 0 0
11 18 2 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
15 22 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3
4.3 InChlKey
YRKKJHJIWCRNCW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CC=C(C)C)OC)O)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
