3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-4.2609 0.0360 1.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1232 -3.3298 0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2329 -1.3091 1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0738 -1.2866 -0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4381 0.1464 -0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9960 0.2603 -0.6674 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7036 0.6459 0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5728 -0.8255 0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9353 -0.9722 -0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3117 -1.4267 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 -2.3071 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 1.2682 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2397 -2.3333 -0.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5732 1.5779 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8109 1.3532 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4588 -1.6587 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 -0.5676 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 1.0892 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0090 -1.0200 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 0.8942 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 2.8045 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 3.5679 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 3.3930 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 0.3527 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 0.4834 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1626 -1.5182 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0722 -1.0135 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 -2.4907 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 -3.3180 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 -2.0941 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 1.0522 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 2.2071 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 -2.6622 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2829 1.5718 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 2.6041 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -1.4938 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 -2.7132 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2998 -1.0704 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2903 1.2263 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5510 0.3646 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1778 2.0417 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 -1.2167 -2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 -0.0807 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7455 -1.8088 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 1.4409 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 2.9502 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 -4.1794 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 3.5651 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3093 3.1433 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 4.6145 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 2.8419 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 3.3744 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 4.4372 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 47 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one
4.2 InChl
InChI=1S/C20H30O3/c1-11(2)12-8-14(21)20(5)15(22)9-18(3)10-16-19(4,23-16)7-6-13(18)17(12)20/h8,11,13,15-17,22H,6-7,9-10H2,1-5H3/t13-,15+,16-,17-,18+,19+,20+/m1/s1
4.3 InChlKey
ZNNGULCYBYWDFE-UIUSIFNCSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=O)[C@@]2([C@H]1[C@H]3CC[C@]4([C@H](O4)C[C@@]3(C[C@@H]2O)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
