3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-3.9892 1.3248 -1.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 -0.2785 0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4137 -2.2269 2.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 -3.0518 -1.5086 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5105 -1.3693 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 2.8036 0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 1.1960 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 0.3175 -0.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2789 -1.0913 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2210 2.3482 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5946 0.7007 -2.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 -1.4364 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8021 -1.1985 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1871 -1.9897 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -1.5139 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 -1.2536 -0.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5277 -2.5432 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 -2.3051 2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 -2.0672 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6503 0.0008 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 -2.2312 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4264 -0.8927 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 1.2391 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7152 -0.5386 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3678 2.1966 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4659 1.5940 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2303 0.7092 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2937 2.8839 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 2.8770 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 3.6154 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 2.1811 1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9912 0.4988 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1028 -1.7779 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0614 -1.2603 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0840 3.2048 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2788 2.0665 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9727 2.6742 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7188 0.1855 -3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4437 0.0104 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8161 1.5334 -3.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7090 -0.7643 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5975 -0.8208 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 -3.2687 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -3.0026 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1236 -2.7334 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 -2.3077 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 -2.6101 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 1.6654 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 2.9794 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2340 0.9839 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 3.4480 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0282 -2.1738 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8928 2.8727 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 2.9171 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 4.1315 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 4.3675 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4885 1.4954 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0615 1.5946 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 2.9167 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 47 1 0 0 0 0
4 21 2 0 0 0 0
5 24 1 0 0 0 0
5 52 1 0 0 0 0
6 26 1 0 0 0 0
6 53 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
8 9 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxyphenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O6/c1-13(2)5-7-16-18(27)11-19(28)23-20(29)12-21(30-24(16)23)14-6-8-17(26)15(9-14)10-22-25(3,4)31-22/h5-6,8-9,11,21-22,26-28H,7,10,12H2,1-4H3/t21-,22+/m0/s1
4.3 InChlKey
NTHBAQJPQOMDRE-FCHUYYIVSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)C[C@@H]4C(O4)(C)C)C
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
