3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
5.0292 0.2452 -0.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 -1.4635 0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8528 -1.4151 0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7749 -2.3615 -0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1202 0.4512 -0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2582 -0.1156 -0.1935 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7627 0.1613 0.0854 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4367 1.1494 -0.6221 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6137 2.2366 0.5062 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8268 1.1594 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0787 2.4564 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0751 -1.4052 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5134 -1.1082 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 0.7726 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 0.6166 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 1.6787 -2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6535 -2.6097 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 3.6022 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 -2.3586 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 -0.8443 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 0.3251 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0170 -0.0557 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1057 0.6829 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 -1.4052 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -0.1116 0.5908 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3202 -0.2834 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 -0.3910 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 1.8963 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8625 1.4090 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 0.7075 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 3.0970 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 3.0131 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 -1.3131 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 -1.6251 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 1.6359 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2408 0.0044 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5024 0.1249 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7075 1.6956 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 2.3930 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 0.8686 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 2.2055 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6571 -3.4796 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0132 -2.8596 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 4.0720 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 4.2867 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0785 3.5207 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7145 -3.2134 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5414 1.1183 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0449 -0.5351 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 1.7308 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 -0.1629 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9007 0.2254 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9176 -0.3162 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1002 -1.2979 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 24 2 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,7S,8R,10aS)-7-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
4.2 InChl
InChI=1S/C21H28O5/c1-13-7-10-21-12-25-19(23)15(21)5-4-6-16(21)20(13,2)9-8-14-11-17(24-3)26-18(14)22/h5,11,13,16-17H,4,6-10,12H2,1-3H3/t13-,16-,17?,20+,21-/m1/s1
4.3 InChlKey
CWRSOQZLIYAURI-QHZMMHQPSA-N
4.4 Canonical SMILES
CC1CCC23COC(=O)C2=CCCC3C1(C)CCC4=CC(OC4=O)OC
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCC4=CC(OC4=O)OC
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
