3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
1.4089 0.1631 -0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4360 0.9551 1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4201 -2.1177 -1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6073 -1.6606 2.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 -0.2715 1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0860 2.8832 -1.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4161 1.8514 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3071 1.0243 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 -1.1732 -0.2453 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6896 -0.0821 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 -1.4195 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6864 -0.8961 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4696 -1.3812 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 -0.6665 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 2.6383 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0433 2.8085 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9422 -1.1173 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 -1.8787 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 -0.1031 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 -2.4020 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7235 0.4964 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1465 -2.6316 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 0.2844 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 1.5108 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 1.9005 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 1.2853 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 1.6946 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7330 0.5548 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 -1.8656 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4717 -0.7440 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2170 0.3658 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2545 -2.4115 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 -0.6949 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 0.1099 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0660 3.2925 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6961 3.2578 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 1.9695 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 3.5170 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8648 3.3775 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4779 2.2548 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0593 -2.9972 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 -3.4006 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1364 1.4820 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6169 1.9914 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4236 1.5883 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5110 -2.8305 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2506 -0.9978 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0190 3.0252 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 43 1 0 0 0 0
3 18 1 0 0 0 0
3 46 1 0 0 0 0
4 17 2 0 0 0 0
5 23 1 0 0 0 0
5 47 1 0 0 0 0
6 25 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H22O6/c1-20(2,25)6-5-11-7-12(3-4-14(11)22)17-10-16(24)19-15(23)8-13(21)9-18(19)26-17/h3-4,7-9,17,21-23,25H,5-6,10H2,1-2H3
4.3 InChlKey
WIAKEFSWIGFRRS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
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
