3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
2.6945 -1.4808 1.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1608 -3.1048 0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3545 1.2786 1.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1362 0.2214 -2.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0439 -0.9530 -0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4252 0.0963 -2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 0.0226 0.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 -0.6030 0.6712 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8092 -1.8582 0.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3778 0.4426 0.6941 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3005 -1.7926 0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6496 -0.3956 0.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4134 1.3547 -0.5705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0814 0.0156 -0.0673 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2263 -2.7544 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 0.9132 -1.2679 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1128 2.1051 -0.8501 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3268 -0.9551 2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 0.5052 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 2.9753 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 3.0989 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 -0.8314 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3814 3.6120 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 -1.9126 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -2.3438 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 0.0723 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 2.0392 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 0.6589 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 -2.5040 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 -3.3125 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 1.2023 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 2.7432 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4740 -1.3853 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 -1.6891 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 -0.0703 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 1.6992 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 2.4243 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 2.9639 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 4.1137 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 4.2335 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 3.5982 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2987 -1.8183 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1691 -1.8128 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 -2.8913 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 36 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 14 1 0 0 0 0
5 22 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 14 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
23 40 1 0 0 0 0
23 41 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
[(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] acetate
4.2 InChl
InChI=1S/C17H20O7/c1-6(2)8-9-14(19)23-10(8)11(22-7(3)18)15(4)16(5-21-16)12-13(24-12)17(9,15)20/h8-13,20H,1,5H2,2-4H3/t8-,9+,10+,11+,12+,13-,15-,16+,17-/m0/s1
4.3 InChlKey
UUEQFDNPPWQXQE-VKLNUZRBSA-N
4.4 Canonical SMILES
CC(=C)C1C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)OC(=O)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)OC(=O)C
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
