3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-0.9937 0.2380 -0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7081 -2.7227 -0.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2515 1.3977 1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5130 3.5653 0.9287 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1649 2.9705 1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9513 2.0023 -1.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3053 -0.0167 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8384 -1.2282 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1002 0.8745 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4324 1.4290 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 -2.1916 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9792 1.5768 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1678 -1.5443 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 2.1463 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4323 0.5619 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 2.3763 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 1.2714 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 1.1312 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 -0.6508 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 0.7889 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 2.1628 -1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2692 -3.1731 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6516 1.8573 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 2.3030 -2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0598 -3.3417 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7833 -0.6497 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6830 -1.6923 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 -4.3442 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 -2.4979 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0838 -3.1060 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 -1.4940 2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6263 -2.7773 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 -1.6475 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7429 0.6717 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9998 -0.8944 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3060 1.3994 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 0.9827 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 2.5142 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9169 -3.8227 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 2.7611 -3.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1951 -0.8501 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6364 -2.7673 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7770 2.2027 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4126 3.5917 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0225 -4.9431 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 -5.0294 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3437 -3.8366 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5869 -1.6662 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7649 -2.0587 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5563 -3.1270 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9792 2.4265 -2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 -3.7723 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 -3.4516 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4985 -3.1921 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9666 -1.3563 3.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 -2.3786 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 -0.6558 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 15 1 0 0 0 0
3 43 1 0 0 0 0
4 16 1 0 0 0 0
4 44 1 0 0 0 0
5 14 2 0 0 0 0
6 23 1 0 0 0 0
6 51 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 22 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 18 2 0 0 0 0
12 21 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 26 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 25 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 40 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 41 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)24-23(30)22(29)21-20(28)12-19(27)17(25(21)31-24)9-6-14(3)4/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
4.3 InChlKey
KNMMNUQOUANAJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 构树 |
Common Papermulberry |
Broussonetia papyrifera |
7. 相关靶点
8. 相关疾病
