3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-1.3973 -0.2654 0.7520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2772 -1.2557 0.7768 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5674 -1.6102 0.1151 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1662 0.7510 -0.3637 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3616 -0.2629 -1.2844 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7063 -0.9573 -0.3414 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3710 -1.4715 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0102 -0.2446 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 0.0725 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 2.0272 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5242 1.1964 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 1.1033 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 2.1410 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 -0.0666 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8169 -1.1572 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 -1.7821 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2198 -2.3719 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 0.1150 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0010 -1.9150 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9172 -2.3664 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 -1.2424 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5869 0.7693 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1155 0.5274 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3483 -0.8176 2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7248 2.2424 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 2.8829 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2550 0.3877 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 1.9466 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 1.6447 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8096 1.5233 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3418 0.9568 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 2.1473 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 3.1309 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 -1.0386 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3589 0.4943 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 0.4613 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 -2.1511 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8042 -0.7307 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 -1.2888 1.9700 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 9 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 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
(2S,9S)-2,6,6,9-tetramethyltetracyclo[5.4.0.02,9.08,10]undecane
4.2 InChl
InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9?,10?,11?,12?,14-,15-/m0/s1
4.3 InChlKey
WCEIQUQVIOGRBF-DUSHTSICSA-N
4.4 Canonical SMILES
CC1(CCCC2(C3C1C4C2(C4C3)C)C)C
4.5 lsomeric SMILES
C[C@]12CCCC(C3C1CC4C3[C@@]24C)(C)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
