3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
-1.3373 -2.4411 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 2.3556 0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 -2.3784 0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6362 2.2835 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 3.5631 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9773 -0.1456 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2858 -3.6483 0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 0.1474 2.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5959 0.2383 2.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9992 0.2097 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -1.1067 -3.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 0.8261 -2.7852 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3907 -0.0160 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8233 -0.0695 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 1.2027 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -1.1994 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 0.0221 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4990 -1.2882 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5514 1.1138 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 -1.1996 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 1.2239 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 0.0697 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4825 2.4721 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7313 -2.5575 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9425 1.1140 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8984 -1.3094 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6146 -0.1076 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 0.0548 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 0.1318 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9547 0.1021 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9263 0.1792 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6375 0.1645 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 -0.0068 -2.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2175 2.1720 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 -2.2548 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5116 0.0952 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3681 -2.2307 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5869 2.0762 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2694 -1.0728 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 0.1066 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5505 0.2641 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3178 0.1906 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7906 -1.1417 -3.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 37 1 0 0 0 0
4 25 1 0 0 0 0
4 38 1 0 0 0 0
5 23 2 0 0 0 0
6 27 1 0 0 0 0
6 39 1 0 0 0 0
7 24 2 0 0 0 0
8 29 1 0 0 0 0
8 40 1 0 0 0 0
9 31 1 0 0 0 0
9 41 1 0 0 0 0
10 32 1 0 0 0 0
10 42 1 0 0 0 0
11 33 1 0 0 0 0
11 43 1 0 0 0 0
12 33 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 21 2 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 24 1 0 0 0 0
18 26 2 0 0 0 0
19 25 1 0 0 0 0
21 34 1 0 0 0 0
22 28 1 0 0 0 0
22 29 2 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 35 1 0 0 0 0
28 30 2 0 0 0 0
28 33 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 36 1 0 0 0 0
31 32 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,5-trihydroxy-2-(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)benzoic acid
4.2 InChl
InChI=1S/C21H10O12/c22-8-2-5(19(28)29)10(16(27)14(8)25)4-1-6-11-12-7(21(31)32-17(11)13(4)24)3-9(23)15(26)18(12)33-20(6)30/h1-3,22-27H,(H,28,29)
4.3 InChlKey
ICEBGCDIMFYRLU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C2C3=C(C(=C1C4=C(C(=C(C=C4C(=O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C53)OC2=O)O)O
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
