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
-1.7822 0.1577 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0045 1.2065 0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 -0.3275 2.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 -0.5812 0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0203 -0.1592 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 0.5269 -0.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9038 -0.3667 -0.9871 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3101 2.0351 -0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2814 -0.0352 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 0.3596 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7474 1.3500 -0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7474 2.1605 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6455 -1.8989 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 0.0572 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -0.9101 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4798 0.6694 0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9046 -2.7450 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 -2.3797 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 2.7981 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 -0.1258 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 0.0736 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 -1.2286 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9554 0.6846 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5866 -1.3213 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 -0.1104 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3430 2.5596 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 -0.6761 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 0.9801 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 1.8112 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7643 1.8420 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0630 3.2112 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 -2.1890 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 -2.1709 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 1.7526 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 -2.5963 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6650 -3.8091 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9818 -2.8404 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8535 -2.7774 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 3.7933 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 2.2742 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 2.9523 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6610 -2.0069 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1425 1.6630 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3266 -2.1037 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 20 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 8 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 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)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
4.2 InChl
InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3
4.3 InChlKey
XJRMFKRYVTYFPN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2C3=C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2
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
