3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-0.9505 2.3627 0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1622 0.7032 -1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4722 4.6105 0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 5.1481 2.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6363 1.7330 -0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 2.9093 1.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 -2.6876 0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6580 -0.7149 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9755 1.2502 -1.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1048 -4.9294 1.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6531 -1.3036 -2.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 -1.9147 2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8855 2.5949 -2.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 -1.6344 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5289 3.6188 0.8292 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1757 4.3040 1.0209 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4487 2.5235 -0.2343 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9354 3.2686 1.2100 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2518 1.6032 0.0046 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3109 3.9238 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 -0.5023 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 -0.5795 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -1.5366 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 -1.6635 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 -2.7600 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 0.4230 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 -1.7634 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8362 -1.5612 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0943 0.3312 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 -3.8371 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4286 -2.8266 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5956 -3.9477 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 -1.7276 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -1.4192 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 1.5159 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 -1.4434 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 -1.7521 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6249 -1.6100 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0033 0.0229 -2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8629 -0.7318 2.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 3.2166 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 4.9423 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3988 2.9640 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7842 2.6912 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 1.0483 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5396 4.4587 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3801 4.6166 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 4.9747 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 4.5891 2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 1.3458 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1527 3.3468 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5164 -4.6558 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5023 -2.9005 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 -1.8360 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 -1.2940 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4435 1.3005 -2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8617 0.9484 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3195 -1.5647 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6127 0.5067 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 0.6145 -3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 -0.0339 -3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3713 -1.0256 3.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5340 -0.0919 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 -0.1822 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 48 1 0 0 0 0
4 16 1 0 0 0 0
4 49 1 0 0 0 0
5 17 1 0 0 0 0
5 50 1 0 0 0 0
6 20 1 0 0 0 0
6 51 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
8 27 1 0 0 0 0
8 29 1 0 0 0 0
9 29 1 0 0 0 0
9 57 1 0 0 0 0
10 32 2 0 0 0 0
11 36 1 0 0 0 0
11 39 1 0 0 0 0
12 37 1 0 0 0 0
12 40 1 0 0 0 0
13 35 2 0 0 0 0
14 38 1 0 0 0 0
14 58 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 30 2 0 0 0 0
26 29 2 0 0 0 0
26 35 1 0 0 0 0
27 31 2 0 0 0 0
28 33 2 0 0 0 0
28 34 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
33 37 1 0 0 0 0
33 54 1 0 0 0 0
34 36 2 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
39 59 1 0 0 0 0
39 60 1 0 0 0 0
39 61 1 0 0 0 0
40 62 1 0 0 0 0
40 63 1 0 0 0 0
40 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaene-4-carbaldehyde
4.2 InChl
InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28,30-34H,8H2,1-2H3/t16-,20-,21+,22-,26+/m1/s1
4.3 InChlKey
HSMQGFKDKCAJDR-DMRYIZGCSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=O)C=C4OC(=C3C=O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
