3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 0 0 0 0 0 0999 V2000
-2.4590 -2.5980 -1.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 -2.5313 0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3208 1.6246 -0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0448 0.6287 -2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 0.7450 1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 -0.0157 1.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 3.5904 0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 0.9624 -1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6884 -0.9671 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3245 -1.4944 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 -0.8886 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3580 -0.5024 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 -0.8442 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4169 -1.3312 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 -1.5885 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5875 0.3818 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 -0.3484 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4153 0.8519 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1895 0.0770 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0025 -2.0390 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8565 -0.8612 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 -2.7993 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 -1.2449 2.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 1.2929 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 0.3486 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 2.6461 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2640 1.3246 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 2.8195 2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 2.7605 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 -0.2641 -2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 -1.9082 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 -2.1447 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -1.7724 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2014 -3.0248 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6472 -0.1158 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 -1.8117 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7781 -0.5454 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 -2.7536 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 -3.6641 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5573 -2.9915 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 -1.1679 3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 -0.3075 2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 -2.0543 3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 -2.9654 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3405 -2.7101 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4208 2.5085 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 1.2183 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 1.8684 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 3.1926 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 3.5266 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1169 2.8792 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0016 3.3784 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 3.0848 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 44 1 0 0 0 0
2 15 1 0 0 0 0
2 45 1 0 0 0 0
3 18 1 0 0 0 0
3 46 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 26 2 0 0 0 0
8 27 2 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 24 2 0 0 0 0
19 25 2 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-acetyl-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
4.2 InChl
InChI=1S/C21H24O8/c1-8(22)12-14(24)10(16(26)20(3,4)18(12)28)7-11-15(25)13(9(2)23)19(29)21(5,6)17(11)27/h24-27H,7H2,1-6H3
4.3 InChlKey
OBCJMBQBESJUST-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 德拉梦的金丝桃 |
Drummond StJohn’swort |
Hypericum drummondii |
| 贯众 |
root of Chinese Angelica |
Rhizoma Dryopteris crassirhizomae |
7. 相关靶点
8. 相关疾病
