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
-3.0049 1.8775 -0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 -1.4599 -0.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 2.4519 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3940 -0.6345 0.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 2.4810 0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0890 0.4219 -0.5533 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3616 0.6151 0.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5199 0.4557 -0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1627 1.0547 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1512 -1.1031 -0.8065 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8020 -0.8520 0.4547 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1264 -2.1199 -0.0928 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3996 -2.0447 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 1.6339 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 -0.5392 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 1.2641 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6961 0.3518 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3026 -0.8406 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 -3.3878 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 0.3741 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 0.9057 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 1.0082 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8647 -1.3223 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4387 -0.7323 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 -2.2394 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 -3.0490 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 -1.7955 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 1.4380 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 2.2241 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 -0.2791 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 -0.0550 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6263 1.3438 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8845 -1.7019 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 -3.3183 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7022 -3.5661 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 -4.2734 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8694 0.6684 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 2.9079 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 38 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 20 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aR,5S,5aS,8aS,9S,9aS)-9-hydroxy-5,8a-dimethylspiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-1,2'-oxirane]-2,8-dione
4.2 InChl
InChI=1S/C15H18O5/c1-7-5-9-11(15(6-19-15)13(18)20-9)12(17)14(2)8(7)3-4-10(14)16/h3-4,7-9,11-12,17H,5-6H2,1-2H3/t7-,8+,9+,11+,12-,14+,15+/m0/s1
4.3 InChlKey
HLNMBXNPRIZNJJ-OBPYOFQCSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H]2[C@H]([C@@H]([C@@]3([C@@H]1C=CC3=O)C)O)[C@]4(CO4)C(=O)O2
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
