3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-4.7673 0.9222 -0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5189 0.7456 -0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4212 -4.8119 0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 0.6443 2.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 0.5403 2.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6232 0.4918 1.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0324 0.5161 -0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7133 0.6547 -3.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 -3.2215 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5282 2.1064 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 2.7333 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 3.0753 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8189 1.9327 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4302 0.9440 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 -0.1156 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 -1.1908 -1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9890 1.6475 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4190 3.0858 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0403 -2.2711 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4382 1.8644 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1392 -3.0958 -0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3040 -0.1808 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6850 0.8109 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 0.7465 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 -4.1231 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 -3.7978 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2783 0.6744 1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8845 0.6874 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 0.6053 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5455 0.6182 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9406 0.5601 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 0.6994 -1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6699 0.5723 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0090 0.6419 -1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 -4.2459 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1758 -0.6869 3.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6264 -0.7795 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 2.0126 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6852 3.6288 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 3.2929 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 3.9715 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 -0.7392 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 -1.6675 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3234 1.1627 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6604 2.4852 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0990 0.9002 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7773 2.6182 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 3.3787 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0058 3.9929 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 -1.7831 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5526 -2.9504 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9599 2.6467 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4873 -2.4238 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 -0.9986 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9011 -4.8754 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 -3.6552 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 -4.3468 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7044 -4.5073 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6152 -3.0700 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0958 0.7535 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 -4.8707 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4260 -0.6588 3.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 -1.2741 3.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4186 -1.1805 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0123 0.4909 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 0.7049 -3.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7126 -0.6591 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3631 -1.3040 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3120 -1.3680 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 25 1 0 0 0 0
3 35 1 0 0 0 0
4 27 1 0 0 0 0
4 36 1 0 0 0 0
5 29 2 0 0 0 0
6 31 1 0 0 0 0
6 65 1 0 0 0 0
7 33 1 0 0 0 0
7 37 1 0 0 0 0
8 34 1 0 0 0 0
8 66 1 0 0 0 0
9 35 2 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 2 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
24 27 2 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[6-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2,2-dimethyl-3,4-dihydrochromen-8-yl]-2-methylbutyl] formate
4.2 InChl
InChI=1S/C28H32O9/c1-15(13-35-14-29)6-7-16-10-18(11-17-8-9-28(2,3)37-24(16)17)25-27(34-5)23(32)21-20(36-25)12-19(30)26(33-4)22(21)31/h10-12,14-15,30-31H,6-9,13H2,1-5H3
4.3 InChlKey
BMIYNOPDDLPHPG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCC1=CC(=CC2=C1OC(CC2)(C)C)C3=C(C(=O)C4=C(O3)C=C(C(=C4O)OC)O)OC)COC=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
