3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.0520 0.0283 -0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 3.5788 0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 2.3627 0.5654 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1151 -2.2576 -0.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 0.4374 2.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7619 1.0543 0.2291 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2463 2.4411 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 0.0891 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9834 1.2625 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 2.5237 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0188 -1.0940 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2379 0.9174 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3088 -2.3525 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 1.2494 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 -1.1090 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0748 0.0588 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1524 0.6158 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6797 1.0962 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 -2.9806 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5086 0.4928 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0360 0.9732 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 -3.2548 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9506 0.6715 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 -2.9194 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 -3.8849 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 0.8871 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7762 3.2135 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 2.6544 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6871 -2.1485 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 -3.1051 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1534 0.0492 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 1.3181 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 -3.2518 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2321 0.2576 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3797 1.1089 -2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0064 0.5748 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 3.1097 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0561 -2.0767 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5090 0.2329 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5893 -2.4561 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2808 -2.2198 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 -3.8367 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7151 -4.1244 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -4.8148 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1788 -3.2046 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 10 2 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 18 2 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
16 31 1 0 0 0 0
17 20 2 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 23 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 36 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O5/c1-11(2)7-8-13-15(22)9-16(23)19-17(24)10-18(25-20(13)19)12-5-3-4-6-14(12)21/h3-7,9,18,21-23H,8,10H2,1-2H3
4.3 InChlKey
GIFKZTHWWIZJET-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3O)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
