3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
2.3930 -0.3015 1.8777 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3722 -2.9149 0.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2433 -2.4906 -0.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 2.7445 -1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 1.9142 1.4021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6084 -1.4723 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2638 -0.7603 -0.5967 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2806 0.3572 -1.0720 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2436 -0.2630 -0.5232 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6743 0.2393 -0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7080 -1.5330 0.7051 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0593 -1.2166 -0.1504 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2756 0.9966 0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1968 -1.4716 1.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8047 1.8129 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 2.1546 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1958 -1.3379 0.0772 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5438 0.1672 -2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 0.0521 -1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 0.7556 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 1.4023 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5524 -1.3899 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 -0.7965 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7477 0.5893 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8516 2.7623 1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2660 -1.5343 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4588 0.7816 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 -1.1800 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 -1.8768 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7467 0.7610 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -2.3512 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1317 2.6477 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 2.9063 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8825 -1.6528 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -0.8426 -2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 0.8680 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6511 0.3422 -3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 0.8918 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -0.8135 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 0.3132 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7734 -2.4349 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1427 -1.1162 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8972 -0.7754 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5326 -3.3702 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7389 0.8983 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7597 -3.1673 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 2.8964 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 2.9008 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6997 3.5535 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 44 1 0 0 0 0
3 17 1 0 0 0 0
3 46 1 0 0 0 0
4 15 2 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 18 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 12 1 0 0 0 0
10 20 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 23 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 45 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,9S,10S,11S,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
4.2 InChl
InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15+,16-,18+,19+/m1/s1
4.3 InChlKey
OGHYZHNTIINXEO-LEGLBQICSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2[C@@H]([C@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=CC(=O)[C@H]4O)C)C)O
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
