3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
4.1410 0.2817 -1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 2.3048 -1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 -2.8749 -1.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8187 -1.3164 -2.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 2.1396 1.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3372 -2.2595 0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8077 2.2690 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7324 -2.5641 2.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4365 2.5865 -1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1313 -0.7690 -1.2066 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8917 -0.6218 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6023 -2.1792 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.4860 -2.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 -0.9425 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 -0.0479 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3579 -1.3609 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 -2.4634 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 1.0180 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 -1.6000 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 -0.8053 2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0830 -0.5339 -1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 0.7744 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8723 0.2965 3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 -0.7632 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6410 0.3676 4.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 1.5875 2.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 -0.2871 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 2.7756 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 -0.4531 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 4.1936 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 -0.0084 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 -0.9352 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6174 1.3398 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2991 -0.5139 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5308 1.7611 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3717 0.8342 2.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 -3.0041 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 2.8490 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4584 -4.4411 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3858 3.8522 -1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2641 0.4070 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7698 -1.2819 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3186 -2.9973 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4891 0.5281 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 -0.5385 -3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9126 -1.1945 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6293 -1.9767 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 -0.3175 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 -3.4887 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2470 -1.7113 2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1434 1.6126 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4647 -2.8793 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4537 1.0967 4.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9814 0.6649 5.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0834 -0.5999 4.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3746 1.8063 3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9305 2.4117 3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 1.6009 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7910 0.1925 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 -0.9564 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 4.2440 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9987 4.5462 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 4.8302 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9581 -1.2298 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5928 2.8095 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0829 1.1622 3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 -4.5183 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 -5.0149 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4629 -4.8512 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 4.3005 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 4.6428 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 3.3550 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 19 1 0 0 0 0
3 52 1 0 0 0 0
4 24 2 0 0 0 0
5 28 2 0 0 0 0
6 32 1 0 0 0 0
6 37 1 0 0 0 0
7 33 1 0 0 0 0
7 38 1 0 0 0 0
8 37 2 0 0 0 0
9 38 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 17 2 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 20 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 49 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 2 3 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-acetyloxy-2-[3-[8-acetyloxy-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]phenyl] acetate
4.2 InChl
InChI=1S/C31H32O9/c1-18(2)9-8-15-31(6)16-14-23-29(36)24(17-28(30(23)40-31)39-21(5)34)25(35)13-12-22-26(37-19(3)32)10-7-11-27(22)38-20(4)33/h7,9-14,16-17,36H,8,15H2,1-6H3
4.3 InChlKey
OMFQZRJYHJCIFL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC1(C=CC2=C(C(=CC(=C2O1)OC(=O)C)C(=O)C=CC3=C(C=CC=C3OC(=O)C)OC(=O)C)O)C)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
