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
3.1111 1.0435 -0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2148 0.3562 -0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1978 0.6216 -1.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7534 0.6115 -0.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8399 -0.8825 -0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1488 1.4697 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.4891 0.3980 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7980 -1.4010 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 -0.9967 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 0.1798 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -1.0571 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 2.1186 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 0.1812 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 0.3240 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 -1.9460 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4729 -0.5102 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8763 -0.3088 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9013 -1.2932 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2053 0.7744 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7510 -1.4397 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4999 2.5043 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5484 1.1624 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 2.1802 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9939 -1.0472 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 -2.4949 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2133 -1.9260 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 3.0865 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9499 2.2935 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 1.4726 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 1.1620 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2819 -2.8085 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 -1.8938 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 -1.3400 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5783 -1.5520 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4293 -2.2160 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4648 -0.8431 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 18 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
4. 国际命名与标识
4.1 IUPAC Name
(3aR,7S,8aR)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
4.2 InChl
InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14+/m0/s1
4.3 InChlKey
RBRPTFMVULVGIC-MDKNCZOUSA-N
4.4 Canonical SMILES
CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C[C@H]1C[C@@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2
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
7. 相关靶点
8. 相关疾病
