3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
1.1343 0.2118 -0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 -0.2710 -0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0245 0.0485 -2.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5305 0.1770 0.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3848 -0.2669 0.2037 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3887 -0.1432 -0.8936 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3010 0.1232 -0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5042 -0.7590 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1730 0.4430 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4308 -2.6024 -0.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8893 2.4782 0.0579 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3858 -1.6233 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 1.6348 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 -2.2265 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5889 1.8533 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4947 1.6368 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4589 -1.7810 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 -2.7393 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3857 3.9188 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4853 2.5689 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 1.9371 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6337 -2.4890 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 -2.1316 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0451 0.0020 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 -0.0023 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3487 0.0719 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5261 0.4378 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 -0.3789 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 -0.5957 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 -0.5688 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 0.5199 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 -0.1390 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -3.5950 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9801 2.5082 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2861 -1.8015 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -1.8852 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9058 1.8273 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2943 2.0134 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4979 -2.8676 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5151 -2.4267 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5017 1.8059 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9785 2.4822 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 1.8315 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 -2.1471 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1123 -3.5629 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7962 -1.8406 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 -2.9676 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 4.5332 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 3.9696 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6195 4.3644 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2964 2.3346 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 3.6102 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 2.5318 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 1.6144 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 3.0139 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5792 1.4638 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4452 -2.0491 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8753 -3.5471 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 -2.4725 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5519 -1.7236 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7113 -3.2186 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4144 -1.7624 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 24 1 0 0 0 0
2 7 1 0 0 0 0
2 24 1 0 0 0 0
3 24 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 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
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
4.2 InChl
InChI=1S/C21H38O3/c1-13(2)17-9-7-15(5)11-19(17)23-21(22)24-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17-,18-,19-,20-/m1/s1
4.3 InChlKey
QFEHNMKROHXPFO-BZIXAJQCSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)O[C@@H]2C[C@@H](CC[C@@H]2C(C)C)C)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
