3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-0.9298 1.6630 0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 -1.4550 0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4944 2.1027 -1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7659 0.1508 -0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6046 -2.0968 0.7451 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7921 -1.5022 -1.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2166 0.4956 -0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 -0.1884 -0.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8041 0.6900 -0.3001 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3167 0.3039 0.6943 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6524 -0.0687 0.7295 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2265 1.9941 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1489 -1.5794 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 0.2293 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 0.0787 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3937 1.2905 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5266 -0.9094 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7922 -0.7872 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 1.0813 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7369 1.1760 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8858 -1.0000 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1629 -0.6506 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4629 0.0615 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 1.2177 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8777 0.3518 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7788 1.4465 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9139 -3.1417 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9893 -2.4990 -2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8725 1.5452 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 -0.0811 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 0.8193 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1410 -0.2551 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 0.2507 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1110 2.6179 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 2.5774 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5344 -1.9847 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 -2.2877 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 2.1762 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9914 -1.6976 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 -1.5411 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3502 1.7624 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7118 2.0186 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5044 2.0835 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0984 1.3250 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1231 -3.5755 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5378 -2.8016 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6414 -3.9359 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5592 -3.1928 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2299 -2.0538 -2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6525 -3.0873 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4942 2.5297 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8288 1.3894 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9299 1.5133 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
21 23 1 0 0 0 0
22 25 2 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole
4.2 InChl
InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3
4.3 InChlKey
UTPBMRNHPNUBLT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C(=C4)OC)OCO5)OC
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
