3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-0.8277 -2.3139 -2.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0879 0.2010 -1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6176 -0.7277 2.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 1.3294 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9616 1.4516 -1.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4094 -1.7771 2.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0146 1.0066 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0073 -1.8353 -1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1957 -1.0560 -1.5009 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4002 -1.4662 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 -0.0703 -0.9356 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1993 0.1275 0.5524 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4644 -1.0470 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 1.2751 0.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0559 -2.8716 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 0.4713 1.5491 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4850 0.0931 0.3589 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1883 0.1645 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8846 1.0067 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 1.0129 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2191 1.2829 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 -0.8953 1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 1.6623 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 2.9755 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0565 -0.1707 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 -2.2118 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 -1.5102 -2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 0.6829 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7221 -0.7744 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 -0.9117 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 -2.0067 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 2.2456 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4204 1.1413 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2506 -3.8344 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 -2.6995 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 -3.0608 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 -0.1019 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 1.8861 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 2.0960 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 1.4234 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7878 0.3471 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 2.8964 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2278 3.2382 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6765 3.7573 -0.5795 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 17 1 0 0 0 0
4 23 1 0 0 0 0
5 19 2 0 0 0 0
6 22 2 0 0 0 0
7 23 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 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 32 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 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 37 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
23 24 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3R,6S,8S,10S,12S)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate
4.2 InChl
InChI=1S/C17H20O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,7,10-14H,5-6H2,1-3H3/t7-,10+,11-,12+,13+,14+,17+/m1/s1
4.3 InChlKey
ALQWQVLQHXAWBI-RZGXMFIVSA-N
4.4 Canonical SMILES
CC1C2C(CC3(C(O3)CC(C4=CC2OC4=O)OC(=O)C)C)OC1=O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)C[C@@H](C4=C[C@H]2OC4=O)OC(=O)C)C)OC1=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
