3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.3835 1.5204 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -3.0479 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6057 1.9505 0.7267 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 -0.4280 0.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 3.2820 -1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 -0.7138 -0.1907 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5602 0.3457 0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7437 0.5332 -0.3956 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8117 -0.3465 0.4897 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0038 -2.1522 0.0068 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7291 -0.5787 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -2.4538 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 -1.9036 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 1.7847 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 1.1596 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 -0.7578 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 0.0896 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 1.5435 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 3.1532 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5420 -2.9801 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 -0.5290 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 0.1335 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5426 0.5546 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 -0.7236 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -2.3615 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 -2.0985 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3434 -3.5446 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9538 -0.3275 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 -0.3981 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1966 -1.8404 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4811 2.2645 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 3.9116 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 3.3996 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 -3.1776 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -3.5530 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1087 -3.6676 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 -2.6178 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 2.7778 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 19 1 0 0 0 0
5 38 1 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 8 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 20 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 35 1 0 0 0 0
20 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
(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1
4.3 InChlKey
ZHZZKRDEPZMPLJ-WLVQVHLUSA-N
4.4 Canonical SMILES
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)CO)C)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)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
