3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-2.7774 -1.5861 -0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1517 -0.6537 -1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 2.2810 1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0678 -1.1760 -0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 -1.9671 1.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2530 -0.2612 -0.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7755 -0.2785 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0810 0.4318 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 0.2612 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 0.0071 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1948 -0.8233 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 0.5908 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 0.2873 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0916 1.5701 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1661 1.4136 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 -0.5808 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5510 1.6700 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2454 2.6793 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2218 -2.3260 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1161 -0.3261 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5152 1.6680 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 0.7982 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8643 -3.6795 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4172 0.2706 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0511 -0.1634 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 1.4024 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1151 0.7601 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 -1.3408 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1820 -0.1980 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 -1.4695 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6927 1.6439 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9705 2.6043 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1228 0.8422 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3686 2.7213 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1752 2.5811 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5656 3.6406 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 2.5399 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5375 1.0074 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 -4.1964 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 -3.5767 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4182 -4.2710 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 2.9952 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9440 -0.8471 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 15 1 0 0 0 0
3 42 1 0 0 0 0
4 20 1 0 0 0 0
4 43 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 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
4. 国际命名与标识
4.1 IUPAC Name
[1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] acetate
4.2 InChl
InChI=1S/C18H20O5/c1-11(2)4-7-17(23-12(3)19)13-8-18(22-10-13)15-9-14(20)5-6-16(15)21/h4-6,8-10,17,20-21H,7H2,1-3H3
4.3 InChlKey
IMZVJDUASUPZQK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC(C1=COC(=C1)C2=C(C=CC(=C2)O)O)OC(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 土荆皮 |
Pseudolaricis Cortex |
- |
| 紫草 |
Arnebia Root Gromwell Root |
Radix Arnebiae seu Lithospermi |
7. 相关靶点
8. 相关疾病
