3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
-0.5032 0.4388 1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 1.3195 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 0.4084 1.9658 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 -1.5995 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1278 1.4495 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 0.4144 -0.0316 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2719 -0.8809 -0.5138 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9660 0.2907 -0.4693 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6036 -0.9561 0.1224 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5708 -2.1731 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 -2.2178 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 -0.7034 -0.2267 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2496 1.6637 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -0.7503 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 0.5344 0.9100 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4736 -0.9414 -2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 1.6966 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 0.7935 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0273 -1.4873 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6680 2.7002 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 0.2928 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5175 -0.9389 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0676 -3.0585 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6766 -2.2608 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3840 -3.1029 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 -2.3175 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2559 -0.8789 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8571 0.6034 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5264 -0.9443 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0159 -1.8516 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 -0.1007 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2010 2.4935 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -2.5645 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0617 -1.2377 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -1.2575 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 2.2520 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 3.1960 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 3.4738 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
4 14 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 12 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 18 1 0 0 0 0
12 19 1 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S,6S,9R,11S)-5,9,14-trimethyl-3,12,13-trioxatetracyclo[9.2.2.01,9.02,6]pentadec-14-ene-4,10-dione
4.2 InChl
InChI=1S/C15H18O5/c1-7-6-10-11(16)14(3)5-4-9-8(2)13(17)18-12(9)15(7,14)20-19-10/h6,8-10,12H,4-5H2,1-3H3/t8-,9-,10-,12-,14-,15-/m0/s1
4.3 InChlKey
VHVVJOAHGVSMII-SFNNWAFOSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2CC[C@]3(C(=O)[C@@H]4C=C([C@@]3([C@H]2OC1=O)OO4)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
