3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-3.2624 1.3584 -0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0821 0.1935 -1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 -3.3021 -0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3561 -2.5684 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3742 0.1961 1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1431 0.9621 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 -1.0022 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 0.3565 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4071 1.4144 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 -0.3126 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0157 -1.4002 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5184 1.0062 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9002 1.4925 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9660 0.2167 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1581 -0.2008 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7236 -1.9648 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1139 0.7567 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 -1.5588 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 1.3814 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5748 1.4259 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 -0.5924 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3886 2.0543 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 1.6858 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4847 0.1293 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1103 0.4589 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6832 1.7797 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1955 -1.0014 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6902 -1.0296 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5278 -1.9350 1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8372 2.3478 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7212 1.3477 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6975 0.2959 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 -0.7065 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9177 1.8216 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 -2.3006 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5166 1.2380 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 1.6119 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 2.2412 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5844 -1.6191 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0660 3.0869 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0951 2.1476 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 2.3626 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 0.7236 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3551 2.6006 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 -3.4635 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9831 -1.1058 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1271 -0.1172 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1325 -1.8809 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5012 -0.7675 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0592 -2.7444 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4500 -1.9395 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 45 1 0 0 0 0
4 11 2 0 0 0 0
5 25 1 0 0 0 0
5 49 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 21 1 0 0 0 0
12 22 1 0 0 0 0
13 19 2 3 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-1,7-dihydroxyxanthen-9-one
4.2 InChl
InChI=1S/C23H22O6/c1-13(2)18(25)6-4-14(3)8-9-28-16-11-19(26)22-21(12-16)29-20-7-5-15(24)10-17(20)23(22)27/h5,7-8,10-12,24,26H,1,4,6,9H2,2-3H3
4.3 InChlKey
SEIGQCCMNQRVTJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(=O)CCC(=CCOC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)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
