3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
2.4961 -1.4794 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5408 -0.4543 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 -0.9323 -0.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1517 0.5321 0.2740 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3336 -1.6932 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 1.2958 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 1.2181 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 -0.9822 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1017 -1.6303 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5986 0.4802 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 -0.9622 -1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3111 0.4903 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 -0.9304 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 0.8673 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7566 2.3643 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 -0.3898 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 2.2058 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 0.4493 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0129 -1.8069 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 -2.7100 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 2.2681 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 1.4878 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3864 -1.5147 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 -1.0359 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 -2.7160 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3830 0.5217 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5742 0.9602 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5067 -0.4270 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7877 -0.5101 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 -1.9936 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9862 2.9058 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 2.7930 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 3.0017 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9692 2.2815 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6765 2.3892 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 12 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 15 2 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1
4.3 InChlKey
ZTVSGQPHMUYCRS-SWLSCSKDSA-N
4.4 Canonical SMILES
CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C
4.5 lsomeric SMILES
CC1=C2C[C@H]3C(=C)CCC[C@@]3(C=C2OC1=O)C
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
