3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
2.6234 1.3554 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 0.9063 0.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0116 -0.6693 0.4855 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1955 1.5825 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 -1.2875 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 -0.4727 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 0.8116 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2995 1.4893 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2506 -1.4262 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2827 1.2901 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 -0.7447 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 0.3961 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 -2.1899 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -1.4176 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4013 -1.9888 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 2.3655 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -0.8407 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 1.5963 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2788 2.6237 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0532 -1.3740 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 -2.3061 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2999 1.0991 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 2.5803 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2680 1.2204 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7347 0.7383 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5320 0.6728 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2627 -2.9382 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 -1.5116 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8295 -2.7149 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 -1.9696 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 -0.9227 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 -2.2431 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 -1.8948 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 -2.8208 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9896 2.5989 -2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 3.0479 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 16 2 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran
4.2 InChl
InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3
4.3 InChlKey
HICAMHOOTMOHPA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=COC2=C1CC(C(C2)(C)C=C)C(=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 |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
7. 相关靶点
8. 相关疾病
