3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-3.2323 0.2153 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7242 -1.0462 -0.3537 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2956 -1.4201 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 0.2247 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3223 -0.2655 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 1.3973 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7832 1.0759 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 -0.4751 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1259 2.1489 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6873 -2.1956 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 0.6224 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 1.9454 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9314 -1.6154 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 3.5694 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2218 -1.1417 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5468 -3.0395 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 -0.8497 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2929 -1.8122 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 -2.2207 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1961 0.4716 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 0.0653 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 1.7134 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 2.2247 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 -3.1016 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7018 -1.9421 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 -2.4275 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2183 2.7626 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8264 3.8351 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 3.7267 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4754 4.2726 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 -1.6142 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 -3.3377 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8496 -3.2389 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 -3.6834 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R)-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran
4.2 InChl
InChI=1S/C15H18O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h7-9H,4-6H2,1-3H3/t9-/m1/s1
4.3 InChlKey
GWQCNWWIXOLIAV-SECBINFHSA-N
4.4 Canonical SMILES
CC1CCC2=C(C1)C3=C(C=C2C)OC=C3C
4.5 lsomeric SMILES
C[C@@H]1CCC2=C(C1)C3=C(C=C2C)OC=C3C
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
