3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-0.3361 -0.6328 -0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4057 -0.3006 -0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 3.6934 0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 3.4307 0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 -2.2580 -0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 -1.2234 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 -1.9452 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 -0.4539 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 0.1809 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5509 -2.5305 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4912 -2.4304 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 1.5719 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 0.3025 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 -2.6088 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8778 2.3336 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 1.6935 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 2.2187 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 1.3298 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5773 -0.0470 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 -0.9091 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0797 1.8522 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 -3.7973 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9706 -0.3923 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1722 0.9857 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5492 0.5502 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3383 -0.6140 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 -2.3224 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1340 -2.2627 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5029 -3.6295 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 -1.8812 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 -2.3034 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 -3.4950 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4844 -2.0566 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9895 2.3369 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 2.9223 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 -4.1472 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -4.4410 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1493 1.4554 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 4.0247 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4319 -0.0966 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6047 1.1024 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5997 1.2080 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5312 -2.4341 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0775 -1.4209 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5141 0.0232 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5020 -0.0833 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 39 1 0 0 0 0
4 17 2 0 0 0 0
5 20 1 0 0 0 0
5 43 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 12 2 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
14 22 2 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
24 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 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
1,5-dihydroxy-3,6-dimethoxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
4.2 InChl
InChI=1S/C20H20O6/c1-6-20(2,3)15-13(25-5)9-11(21)14-16(22)10-7-8-12(24-4)17(23)18(10)26-19(14)15/h6-9,21,23H,1H2,2-5H3
4.3 InChlKey
KJJNGJCFEOTXSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C=C)C1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)OC)O)OC
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
