3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.9583 -0.1776 -0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5443 1.3849 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 -1.7999 0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 0.5195 -2.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 -1.1273 1.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5938 0.9876 -0.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4198 0.6264 0.3007 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8135 -1.5285 -0.3777 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2828 1.5798 0.7442 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8251 -0.3392 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8718 -1.6795 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4450 2.1359 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4978 1.1518 -1.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4136 -1.8209 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1147 -2.4312 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8218 2.7400 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 0.1341 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 -1.1538 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 0.2992 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 -0.9217 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 1.4206 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5894 1.0301 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7810 -0.0868 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 -0.3840 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 -2.5221 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8686 -1.8054 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 2.9306 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1158 2.6176 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 1.7902 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -2.8110 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 -2.1993 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 -3.4912 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3872 -2.2731 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 2.3690 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 3.3243 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4411 3.4216 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 0.8167 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 1.2115 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 1.7686 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 2.2857 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3050 0.7161 -1.6837 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 7 1 0 0 0 0
2 37 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 20 2 0 0 0 0
6 21 1 0 0 0 0
6 41 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 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
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2E,8S,10R,11S)-8,11-dihydroxy-6-(hydroxymethyl)-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one
4.2 InChl
InChI=1S/C15H20O6/c1-8-5-10(17)12-9(7-16)13(18)20-11(12)6-14(2)3-4-15(8,19)21-14/h6,8,10,16-17,19H,3-5,7H2,1-2H3/b11-6+/t8-,10+,14-,15+/m1/s1
4.3 InChlKey
HGVUPZFNJFDVQM-HEQUYQGPSA-N
4.4 Canonical SMILES
CC1CC(C2=C(C(=O)OC2=CC3(CCC1(O3)O)C)CO)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H](C\2=C(C(=O)O/C2=C/[C@]3(CC[C@@]1(O3)O)C)CO)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
