3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.3650 0.4330 0.6196 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8444 1.0437 -0.0814 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5212 -1.0879 0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6750 1.0999 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6950 -0.0413 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 0.1238 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8188 -1.1940 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7609 2.0333 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 -1.8458 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 1.2249 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -1.2074 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 1.5869 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7925 0.3160 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3470 -0.3837 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2079 -2.1015 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 0.5425 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 -1.5803 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 1.8385 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 1.6412 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 -1.0609 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 -2.1726 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 2.0529 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 3.0754 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 -1.9249 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6612 -2.8737 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 1.0756 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 1.6104 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1117 0.8806 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 2.5413 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 1.7848 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3697 1.1836 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3727 0.5606 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4869 -0.5203 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9589 0.4513 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9995 -1.2591 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 -0.6020 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1313 -1.5348 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 -2.6705 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1023 -2.8075 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 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 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,7aS,7bR)-3,6,6,7b-tetramethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene
4.2 InChl
InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m1/s1
4.3 InChlKey
FBSBGGJQVUYUDB-ZLDLUXBVSA-N
4.4 Canonical SMILES
CC1=C2CC[C@@]2([C@H]3CC(C[C@H]3C1)(C)C)C
4.5 lsomeric SMILES
-
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
