3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
1.5001 -1.5829 1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9161 -0.4025 -1.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 -1.4664 -1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 -0.1730 -0.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8785 -1.4081 -0.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3766 -1.3190 0.0659 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8415 1.0941 -0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9935 -0.0404 0.9401 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0398 0.0206 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 1.1623 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 2.3807 -0.5035 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6902 1.3336 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9920 -1.1600 0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7487 2.5104 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2335 -2.4864 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0471 -1.0462 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 3.6547 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3585 -1.0715 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4707 -2.2949 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2176 1.0073 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 -0.2298 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5299 0.2041 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8282 0.0201 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 1.1218 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 2.0995 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 2.2922 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 1.4274 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4786 1.4156 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 -2.1361 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3339 3.4380 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0415 2.5702 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 -2.3754 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 -3.4323 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0973 -2.5573 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 3.9370 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 4.4943 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 3.5345 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9492 -0.2276 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 -0.9858 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 -1.9755 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5S,8R,12R,14R)-4,8,12-trimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
4.2 InChl
InChI=1S/C15H22O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8-11,13H,4-7H2,1-3H3/t8-,9-,10?,11+,13-,14-,15?/m1/s1
4.3 InChlKey
VWGPQZZLIAQJCE-BRQFDVKVSA-N
4.4 Canonical SMILES
CC1CCC2C(C(=O)OC23C1CCC4(C3O4)C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]2[C@H](C(=O)OC23C1CC[C@@]4([C@H]3O4)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
