3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
2.7531 -0.7843 -1.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 2.3370 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 1.2649 -1.1896 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 -0.3577 0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7294 -0.0558 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4533 0.4179 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 -1.3543 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 -1.4817 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 0.6097 1.2870 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9682 0.0419 -0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5514 -1.0355 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 1.5569 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6365 -0.1188 2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 -0.5024 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 1.4790 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 0.8007 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1971 -0.4980 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 -2.3195 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 0.5482 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 1.5029 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 0.2294 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 -2.3245 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 -0.9404 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 -1.8442 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -2.1923 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 1.2314 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7610 2.2520 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1356 2.1566 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1126 -0.6787 3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2834 0.6026 2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 -0.8209 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 -0.9874 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1208 1.5138 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 1.8668 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3558 0.0108 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1163 -1.5747 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1009 -0.3712 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6757 -2.6688 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0143 -3.1231 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 -2.1797 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 -0.7337 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 3.2273 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 41 1 0 0 0 0
2 15 1 0 0 0 0
2 42 1 0 0 0 0
3 16 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 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
(3R,5S,6R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
4.2 InChl
InChI=1S/C15H24O3/c1-10-6-13(17)7-11(2)15(10)5-4-12(8-15)14(3,18)9-16/h6,11-12,16,18H,4-5,7-9H2,1-3H3/t11-,12-,14+,15-/m1/s1
4.3 InChlKey
FWLWCLDHPUPCHO-RJZRQDKASA-N
4.4 Canonical SMILES
CC1CC(=O)C=C(C12CCC(C2)C(C)(CO)O)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)[C@](C)(CO)O)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
