3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-1.8636 1.2765 -0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 -0.7218 2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 1.0321 2.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0104 0.0329 2.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 3.1383 -2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -3.5062 0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5503 -2.3499 -0.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9676 -0.0085 -0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 0.1946 0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0892 0.3851 1.6580 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1531 1.1274 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5307 1.5107 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5893 0.4610 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8861 0.1369 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 2.0685 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5175 1.3973 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 2.3661 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 2.1980 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5079 2.4723 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2735 -0.5606 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0118 -1.9062 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4682 0.5584 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5170 1.2648 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 -1.0914 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 1.3123 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 -2.3052 0.1601 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9158 -1.1445 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9662 1.2591 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7722 0.8382 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6271 0.0307 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 -2.5393 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 -3.5780 -2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 -1.8463 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 -3.5031 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 -0.7379 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 1.3072 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 2.5778 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 3.3089 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 2.5122 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0535 -0.6403 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3408 -0.3180 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3808 -1.8792 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 -2.6855 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 1.0274 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9391 -1.9707 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 2.2831 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 -1.5505 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 -0.5263 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5090 2.1825 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8088 0.5676 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6857 1.8965 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1176 0.2520 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 0.5354 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 2.9440 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0002 -3.7343 -3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5796 -3.2771 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 -4.5415 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 -3.3278 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3834 -1.1030 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 -2.0102 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2899 0.8976 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 -3.6506 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4172 -4.3713 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3177 -3.4791 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 48 1 0 0 0 0
3 16 1 0 0 0 0
3 53 1 0 0 0 0
4 13 2 0 0 0 0
5 19 1 0 0 0 0
5 54 1 0 0 0 0
6 26 1 0 0 0 0
6 58 1 0 0 0 0
7 27 1 0 0 0 0
7 34 1 0 0 0 0
8 30 1 0 0 0 0
8 61 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 18 1 0 0 0 0
14 24 2 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 26 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 29 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 31 1 0 0 0 0
26 47 1 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H30O8/c1-13(2)17(27)9-6-14(3)5-8-16-19(29)12-21-22(23(16)30)24(31)25(32)26(34-21)15-7-10-18(28)20(11-15)33-4/h5,7,10-12,17,25-30,32H,1,6,8-9H2,2-4H3/b14-5+/t17?,25-,26+/m0/s1
4.3 InChlKey
IMLYVWIWEAZRNK-ACNRMZSJSA-N
4.4 Canonical SMILES
CC(=C)C(CC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)OC)O)/C)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
