3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
2.3643 0.9898 -1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 -0.4968 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 0.6181 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0117 1.4496 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 -1.2204 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 -0.6044 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9275 0.7430 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 2.1132 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 -1.6469 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 -0.8106 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 -1.9081 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0178 1.7811 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 0.1187 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 3.2152 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 -2.4287 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3406 -1.9127 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 2.2345 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 0.8167 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 -1.9830 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2987 -0.5140 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8714 -0.9874 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -0.4865 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 1.1309 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7671 0.6369 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 -2.6992 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 2.3180 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 0.2888 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8743 2.8242 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6352 3.6918 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 3.9942 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6657 -2.9791 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 -3.1567 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3005 -1.7544 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2218 -1.7997 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 -2.8785 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4133 -1.9370 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 13 1 0 0 0 0
2 3 2 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 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 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 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
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,9Z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
4.2 InChl
InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7-,12-6-
4.3 InChlKey
VMDXHYHOJPKFEK-ADUATRDFSA-N
4.4 Canonical SMILES
CC1=CCC2=C(CC(=CCC1)C)OC=C2C
4.5 lsomeric SMILES
C/C/1=C/CC2=C(C/C(=C\CC1)/C)OC=C2C
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
