3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
4.7643 -0.3349 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4413 0.9767 1.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 0.4056 0.9773 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3521 1.6293 0.2778 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0263 -0.4721 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 0.1525 -0.8681 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6914 -0.5525 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2437 2.3683 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4903 1.4589 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7207 -1.8394 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5596 -1.7013 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5402 1.3037 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 0.3774 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1874 -2.8438 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5188 -0.1401 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 -1.0333 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 0.2451 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0085 0.7684 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 2.3113 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2485 -0.5075 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 -0.1375 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 -0.7816 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5257 2.7916 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 3.2186 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 1.2028 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 2.0261 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 -1.9212 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -2.7177 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 2.2124 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 0.5822 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3790 0.8936 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 1.0359 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0175 -3.0948 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9549 -3.7246 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3109 -2.6330 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 -2.0071 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 -0.5865 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 -1.2228 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 -0.0953 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 39 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
4.2 InChl
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1
4.3 InChlKey
FEBNTWHYQKGEIQ-SUKRRCERSA-N
4.4 Canonical SMILES
CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O
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 |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 乌药 |
Combined Spicebush Root |
Radix Linderae |
7. 相关靶点
8. 相关疾病
