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
2.6879 1.0264 -1.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2588 0.3624 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3971 1.6443 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8340 -0.5565 0.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5923 -0.3767 0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3034 0.4458 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0741 -1.8962 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 -1.5191 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 -0.7277 1.2089 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8455 0.4317 0.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5528 -0.0177 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 0.5468 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 -1.9317 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7075 0.6690 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1112 -0.4407 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3577 0.9871 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 1.5655 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -0.2126 -2.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6533 -0.7968 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1091 0.9411 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 1.2465 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4898 -2.5094 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 -2.5129 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0403 -2.3686 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 -1.2145 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 -0.9072 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 1.3756 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 0.3737 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 -2.8800 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5277 -1.9732 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 -1.8851 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1959 1.0516 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 -0.9545 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 -1.1828 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1532 2.2527 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1105 1.1774 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 2.1863 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4898 0.2667 -3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8423 -1.2733 -2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 0.2302 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4980 1.5269 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0288 -0.2315 -0.0265 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-[(2S)-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-QHSBEEBCSA-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
