3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
0.4741 0.5177 -0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9774 2.8867 -1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 -0.5061 0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 -3.8856 -1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 1.9025 0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 3.1858 2.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 4.9600 -0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 -1.9086 -0.3886 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0213 -2.1086 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 -1.6592 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 1.6614 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5439 -0.3316 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8716 2.4302 -0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8079 0.0752 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -2.2827 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 1.5008 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 -2.5825 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 -2.6596 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 2.5478 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 -0.8482 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 -2.1786 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6894 -2.0101 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -4.1594 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 3.2658 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2295 2.6406 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 -1.9949 2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6535 -2.8606 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3044 4.0763 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3478 3.4510 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 4.1688 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 -4.3044 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 -2.3895 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3579 -0.6004 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 -0.8444 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 -1.5302 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 -3.1529 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 1.2712 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 3.2834 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4899 -3.3209 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6570 -1.6728 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4435 -2.8971 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7422 -0.9812 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 -4.6079 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 -4.4831 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6035 -4.5777 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 2.0990 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 3.4444 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -0.9136 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 -2.5162 3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0154 -4.3753 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 4.6364 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 3.5207 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7426 -4.4902 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0082 -4.6246 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 -4.9453 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7347 -2.9779 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6301 -1.3362 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7223 -2.5036 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3190 -0.1211 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 -1.6516 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 -0.0954 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1363 3.7494 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 5.3817 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 47 1 0 0 0 0
3 20 1 0 0 0 0
3 33 1 0 0 0 0
4 17 1 0 0 0 0
4 50 1 0 0 0 0
5 16 2 0 0 0 0
6 24 1 0 0 0 0
6 62 1 0 0 0 0
7 30 1 0 0 0 0
7 63 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 22 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 21 2 0 0 0 0
18 23 1 0 0 0 0
18 26 2 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
21 41 1 0 0 0 0
22 27 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3/t15-,24-,26-/m1/s1
4.3 InChlKey
QKEDJCCCNZWOBS-BZBXLLDXSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
4.5 lsomeric SMILES
CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
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
