3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
3.0903 1.1838 0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1928 1.2681 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9498 -2.1513 0.0370 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5287 -1.9178 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 -0.5160 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 -1.0869 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9416 0.5680 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 -0.2159 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 0.3273 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 1.8822 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 -2.2193 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 1.1012 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 -0.9685 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 2.1759 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4174 3.0626 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 -0.0746 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7194 -2.4189 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2861 -3.1285 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -2.0968 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 -2.6529 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8806 -1.1896 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 -1.2174 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7056 -1.2801 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3523 -3.0114 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0268 -2.4468 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 3.1808 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 3.2319 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1136 2.9499 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8649 3.9893 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6505 -0.1682 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -2.9820 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 -2.7497 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 -2.6812 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 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
4. 国际命名与标识
4.1 IUPAC Name
(8R)-1,5,8-trimethyl-8,9-dihydro-7H-benzo[e][1]benzofuran-6-one
4.2 InChl
InChI=1S/C15H16O2/c1-8-4-11-14(12(16)5-8)9(2)6-13-15(11)10(3)7-17-13/h6-8H,4-5H2,1-3H3/t8-/m1/s1
4.3 InChlKey
SHEOKDCVBGTHJG-MRVPVSSYSA-N
4.4 Canonical SMILES
CC1CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1
4.5 lsomeric SMILES
C[C@@H]1CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1
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
