3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
6.0136 -1.3223 -1.2541 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.1973 1.9019 0.0328 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1843 0.5478 0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9250 -1.5878 -1.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9241 0.1505 0.4817 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3703 1.1530 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 -0.5615 0.8176 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8923 0.8631 -0.6960 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7548 -1.4780 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2371 -0.4729 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -0.7717 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6634 1.0185 -1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 2.5983 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3151 -1.1851 2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 -0.0382 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 -0.9448 0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0416 -0.0859 -0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2477 -0.9560 -0.6234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3532 0.7988 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 -0.1132 -0.7945 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8487 0.7633 0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6158 1.6305 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 -1.8781 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 -0.0302 1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6530 0.7310 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5021 1.6979 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6032 -2.0902 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 -2.1549 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7952 -0.6220 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3245 -0.5660 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8395 -1.2380 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7619 -1.5979 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 -0.0059 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6325 1.3793 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 1.6259 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6793 2.7833 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 2.8058 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5357 3.3244 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0455 -0.4552 2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6460 -2.0462 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3338 -1.5135 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3858 0.8023 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 0.3928 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 -1.5616 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 0.5704 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -1.7504 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 0.2189 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 1.5001 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 0.5104 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 2.3355 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 2.2416 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1838 -1.3526 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2272 -2.5565 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 -2.5337 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2497 -0.5195 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5561 -0.8081 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3767 0.6298 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7912 -0.8923 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 18 1 0 0 0 0
4 58 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,6R)-2-bromo-3-chloro-3-methyl-6-[(2S)-4-[(1S,2S,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohexan-1-ol
4.2 InChl
InChI=1S/C20H34BrClO2/c1-12(13-8-10-19(4,22)17(21)16(13)23)6-7-14-18(2,3)15-9-11-20(14,5)24-15/h12-17,23H,6-11H2,1-5H3/t12-,13+,14-,15+,16+,17-,19-,20-/m0/s1
4.3 InChlKey
XXELFHDLURVSLJ-QHXFEEJTSA-N
4.4 Canonical SMILES
C[C@@H](CC[C@@H]1[C@@]2(CC[C@H](C1(C)C)O2)C)[C@H]3CC[C@]([C@H]([C@@H]3O)Br)(C)Cl
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
