3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
1.8109 1.3055 -0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 -0.8254 2.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5237 -1.0547 -1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 1.9430 -1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1054 1.3481 0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4865 0.7519 0.4674 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6082 -0.3168 0.6708 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8009 0.2915 -0.2298 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6734 -1.5131 -0.3362 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1758 1.9791 -0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3942 -0.9918 0.3351 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5882 -2.5875 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 -2.2292 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 0.5622 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6062 1.7856 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8495 -0.7140 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0339 -2.2462 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6436 3.3225 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 0.7448 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8809 -1.5555 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 1.0866 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6529 0.2114 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -1.0706 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8092 -3.4611 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 -2.9546 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4722 -3.1011 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 -2.1153 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8122 0.2314 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3729 2.5387 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8614 -1.5987 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0538 -3.0919 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 -2.6254 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 3.4746 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2156 4.1512 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 3.4092 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 -1.1273 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 -0.6396 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4218 1.0800 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7419 -2.6286 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -1.1999 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 10 1 0 0 0 0
4 38 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 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 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 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 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,6S,6aS,9S,9aS,9bS)-6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one
4.2 InChl
InChI=1S/C15H20O5/c1-8-9-4-5-14(3,18)15(19)7-6-13(2,17)11(15)10(9)20-12(8)16/h6-7,9-11,17-19H,1,4-5H2,2-3H3/t9-,10-,11-,13-,14-,15-/m0/s1
4.3 InChlKey
SGHTVVJDLWGFLU-XAUBGQFWSA-N
4.4 Canonical SMILES
CC1(CCC2C(C3C1(C=CC3(C)O)O)OC(=O)C2=C)O
4.5 lsomeric SMILES
C[C@@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]1(C=C[C@]3(C)O)O)OC(=O)C2=C)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
