3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-1.2726 1.7267 0.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 1.5160 -0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 -2.5089 -0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3529 0.6698 -0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9956 -0.2766 1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7474 1.1872 0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 -2.6271 -1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8020 2.1324 -0.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2761 1.7614 -0.0948 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1962 1.1741 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 0.7641 -0.0269 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7746 -0.6944 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9374 0.4443 -0.4337 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1439 -0.5952 0.5245 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4300 3.5854 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 -1.7783 0.4642 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7658 -0.7228 0.5699 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4301 -1.3671 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 0.7761 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3299 -1.2525 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 -1.6857 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -2.2290 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9853 2.5813 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 1.6581 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 0.3014 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 1.0082 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -0.9148 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 0.1291 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 -0.5811 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 4.2121 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3851 3.9274 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5495 3.7500 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4038 -2.4982 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5379 -1.4770 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 -0.6752 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -1.6596 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 -2.6781 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0812 -1.5562 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 1.2989 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9343 -1.0499 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 17 1 0 0 0 0
5 40 1 0 0 0 0
6 19 2 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3R,6S,8S,10R,11R,12R)-11,12-dihydroxy-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
4.2 InChl
InChI=1S/C15H18O7/c1-5-9-7-3-6(14(19)20-7)10(16)11(17)12-15(2,22-12)4-8(9)21-13(5)18/h3,5,7-12,16-17H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12-,15+/m1/s1
4.3 InChlKey
LSDUEOPWYFLQEQ-SGTFNGHYSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2[C@H](C[C@]3([C@H](O3)[C@@H]([C@@H](C4=C[C@H]2OC4=O)O)O)C)OC1=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
