3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
2.6818 -2.4118 -0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9421 1.2587 1.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4758 -1.5060 -2.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1691 2.0314 2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -1.3984 -0.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5271 -0.0606 -0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5068 0.2877 0.7128 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2109 0.9962 0.1954 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8449 -0.5167 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 -0.9283 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 1.0967 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 -1.8718 0.7337 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5279 -1.7219 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6130 2.1609 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 0.0952 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5136 1.7802 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 -1.3684 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6101 1.4864 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 0.7241 -0.1408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2429 3.4441 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 -0.2370 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7430 -1.1000 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 -0.4558 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 -1.7853 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 1.0281 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2224 0.1529 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6247 -0.6282 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5437 -1.6286 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7940 -0.5998 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 0.7483 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4125 1.8494 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 -2.5120 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -1.2245 2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 -2.7124 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 -0.9315 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 0.0258 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9741 1.1221 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 2.6602 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 1.5762 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 3.7752 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 4.2110 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 -1.2141 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2058 -0.0451 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4824 -2.5411 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5'-(furan-3-yl)-4-methylidenespiro[10-oxatricyclo[7.2.1.01,6]dodecane-5,3'-oxolane]-2',11-dione
4.2 InChl
InChI=1S/C19H20O5/c1-11-4-6-18-8-13(23-16(18)20)2-3-15(18)19(11)9-14(24-17(19)21)12-5-7-22-10-12/h5,7,10,13-15H,1-4,6,8-9H2
4.3 InChlKey
UNKJMPBJRRFBEL-UHFFFAOYSA-N
4.4 Canonical SMILES
C=C1CCC23CC(CCC2C14CC(OC4=O)C5=COC=C5)OC3=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
