3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
2.8601 1.4351 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 -0.1329 -1.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8087 -1.5395 -0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4754 -0.3455 2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 0.4280 -0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4206 2.3755 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5957 0.3725 0.5362 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6071 -0.7957 -0.4917 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1899 -0.9761 0.0472 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0043 0.1368 -1.0196 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4503 -1.7850 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 0.8477 -1.3175 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8067 0.0346 1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3980 -0.4171 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 0.9402 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0928 1.1313 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4104 1.1711 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 0.3197 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8530 0.8899 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 -1.0502 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9926 0.0899 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6731 -1.8501 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 -1.2801 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 -1.6435 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -0.3800 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 -2.4884 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2868 -2.3859 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 1.6104 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 0.9237 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 -0.7629 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5039 1.2467 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5798 0.2082 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 1.8374 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1890 1.8819 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 1.6524 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6201 -2.4005 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9442 1.9551 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 -1.5352 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9501 0.5336 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6037 -2.9170 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7899 -1.9030 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 36 1 0 0 0 0
4 14 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3S,6R,8R,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate
4.2 InChl
InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12-,15+,16+,17-/m1/s1
4.3 InChlKey
BANPEMKDTXIFRE-LQPBRMSDSA-N
4.4 Canonical SMILES
CC12CC(=O)C3CC1(OC(C3COC(=O)C4=CC=CC=C4)O2)O
4.5 lsomeric SMILES
C[C@]12CC(=O)[C@@H]3C[C@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)O
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
