3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-1.3901 -0.5304 -0.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6381 -5.5953 1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 0.0132 -0.5898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 2.6129 1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 2.5520 1.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6092 1.4374 0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9077 -0.6734 -0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 -2.6989 -1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8291 -3.1415 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6059 -4.3400 0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5028 -2.0185 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 -0.8366 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 -5.0420 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 0.1350 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 -5.3399 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 -0.7109 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8726 1.2324 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7695 0.3865 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4906 1.3580 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 2.2831 -1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6907 0.5184 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 1.5690 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 0.5006 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7591 -0.5215 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4031 3.2046 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 1.6232 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8724 0.4566 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9818 4.3419 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 -1.5965 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5451 -0.6195 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8277 -1.6442 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8123 5.2153 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 4.8420 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 2.3545 2.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4995 -1.3272 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8922 -3.4951 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4171 -2.7194 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5607 -3.9690 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 -1.6897 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 -2.4202 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 -4.3563 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4782 -5.8602 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 -1.4694 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5166 -4.8694 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4727 -6.1968 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 -5.7162 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 2.2052 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 1.8256 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 2.8548 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4305 2.8988 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 -6.0315 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2607 0.7004 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 -2.3921 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 6.2165 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3444 5.3033 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8176 4.8054 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 4.7661 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6074 5.8973 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 4.3235 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3580 3.2134 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4335 1.4690 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1009 2.2398 3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0337 2.1212 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8201 -3.3089 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1931 -2.3773 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2258 -0.8215 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5862 -1.2849 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 51 1 0 0 0 0
3 14 1 0 0 0 0
3 52 1 0 0 0 0
4 22 1 0 0 0 0
4 34 1 0 0 0 0
5 26 2 0 0 0 0
6 27 1 0 0 0 0
6 63 1 0 0 0 0
7 30 1 0 0 0 0
7 35 1 0 0 0 0
8 31 1 0 0 0 0
8 64 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 29 1 0 0 0 0
25 28 2 0 0 0 0
25 50 1 0 0 0 0
27 30 2 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)-5-(3-methylbut-2-enyl)phenyl]-3,6-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C27H32O8/c1-14(2)6-8-16-10-18(11-17(22(16)30)9-7-15(3)13-28)25-27(34-5)24(32)21-20(35-25)12-19(29)26(33-4)23(21)31/h6,10-12,15,28-31H,7-9,13H2,1-5H3
4.3 InChlKey
HZKQZIBQTUUPIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)CC=C(C)C)O)CO
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
