3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 0 0 0 0 0 0999 V2000
1.2536 -2.8037 1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6726 2.0255 2.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 1.7272 0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0463 -2.0985 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3454 -0.6868 -1.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 0.7612 -1.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 2.2940 -1.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -2.0186 -2.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9595 -1.9233 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2764 1.5712 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 -0.5500 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 -0.3885 2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 -0.0093 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 -1.7127 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 1.1469 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 -0.6687 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6311 0.5478 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4825 0.6158 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 0.5950 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 -3.0503 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -2.2639 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 -0.9555 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 2.9036 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 1.7105 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 -0.7254 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9974 1.7858 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2390 -1.6949 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3853 2.3183 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6290 -2.2687 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 3.8159 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4749 -1.3008 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 0.3524 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6297 -3.1972 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9082 -2.8149 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 -4.0117 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0731 -2.3902 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9837 -3.1925 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3239 -1.4624 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 3.7207 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 2.8154 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8282 3.2129 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 0.7643 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 2.4782 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4059 1.9872 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 -3.5457 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 2.7908 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 2.0999 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 1.8000 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0363 2.4654 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 -2.6847 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 -1.8522 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1158 -2.0415 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5700 -3.3563 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 4.0696 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 4.3592 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4995 4.1686 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 45 1 0 0 0 0
2 15 1 0 0 0 0
2 46 1 0 0 0 0
3 18 1 0 0 0 0
3 49 1 0 0 0 0
4 22 1 0 0 0 0
4 50 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 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 22 1 0 0 0 0
16 19 1 0 0 0 0
17 25 1 0 0 0 0
18 19 2 0 0 0 0
19 26 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 25 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 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 30 1 0 0 0 0
28 47 1 0 0 0 0
28 48 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
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-acetyl-4-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
4.2 InChl
InChI=1S/C22H26O8/c1-7-12(24)14-16(26)11(18(28)22(5,6)20(14)30)8-10-15(25)13(9(2)23)19(29)21(3,4)17(10)27/h25-28H,7-8H2,1-6H3
4.3 InChlKey
KINDGCLGBSBXOD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=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 |
| 贯众 |
root of Chinese Angelica |
Rhizoma Dryopteris crassirhizomae |
| 毛贯众 |
Champion Wood Fern |
Dryopteris championii |
7. 相关靶点
8. 相关疾病
