3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.0919 -0.1057 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8276 3.3099 -0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 3.4912 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2082 2.3866 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 -2.2356 0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1426 0.1379 0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 0.9228 -0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1560 2.3148 0.0544 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4544 0.0109 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 1.2088 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 2.4403 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1930 -1.1473 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 0.7122 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 1.2459 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4988 -2.4338 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5865 -1.1124 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2448 0.0808 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9569 0.3969 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 0.8345 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8799 -3.0790 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 0.2036 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 0.6412 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8158 0.3257 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -3.3995 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 -3.1065 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 -4.0442 -1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 0.7850 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 2.5004 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 -2.2596 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -3.1634 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 0.1112 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 0.2974 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 1.0679 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5637 4.1753 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5829 -3.3210 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9814 -0.0422 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 0.7366 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 3.1292 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2673 -2.0200 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 -2.4000 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 -2.6730 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7433 -4.0379 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 -3.3883 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 -4.2511 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 -4.9939 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3125 0.2609 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 34 1 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
5 16 1 0 0 0 0
5 39 1 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
17 31 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,18-19,21-23,25H,8H2,1-2H3/t18-,19+/m0/s1
4.3 InChlKey
IPWPEUJWMOPJDG-RBUKOAKNSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)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
