3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
1.3522 -2.2124 -0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 1.0453 2.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1763 -0.8404 -1.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1872 -0.3095 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1061 1.8621 -2.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6103 -4.3835 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 0.9545 0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 -0.0099 0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6339 1.4506 0.7583 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8315 -0.9020 -0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4065 1.7270 1.6665 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1208 0.1871 -0.6977 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1918 -1.1578 1.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6299 2.2017 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9505 1.3312 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 -0.1521 1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6817 1.4709 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 3.2308 2.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 -2.5867 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 0.3735 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 -3.2062 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6094 -3.2881 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 0.5131 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6398 0.7900 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6068 -0.2754 -2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2377 2.1863 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 -0.5060 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 1.8221 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -0.4959 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3131 -1.1536 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 3.2504 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6855 2.1169 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0406 1.7802 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7241 1.8359 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9501 -0.3719 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 3.8454 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4074 3.4320 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 3.5685 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 -0.5278 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2569 0.5313 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5601 1.2275 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 1.3169 3.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 -0.9051 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3745 -2.8293 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7413 -4.3339 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7175 0.7588 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 -0.1100 -3.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5365 -0.2741 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1662 -1.2744 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4365 2.4121 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 2.9461 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1794 2.2820 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 12 1 0 0 0 0
3 43 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 17 2 0 0 0 0
6 21 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 12 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C19H26O7/c1-8(2)16(21)25-11-7-18(4,23)10-6-12(20)19(5,24)14(10)15-13(11)9(3)17(22)26-15/h8,10-11,13-15,23-24H,3,6-7H2,1-2,4-5H3/t10-,11-,13-,14+,15+,18-,19+/m1/s1
4.3 InChlKey
DKHQGANNIBTMQA-ISIXXXIXSA-N
4.4 Canonical SMILES
CC(C)C(=O)O[C@@H]1C[C@@]([C@@H]2CC(=O)[C@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)(C)O
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
