3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
1.2064 3.0103 2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2780 -2.1414 -0.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 2.6505 -2.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8165 4.7926 -1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 -1.2278 0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 2.0907 3.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 -2.7759 -1.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 0.3768 0.8775 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1951 1.5704 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 0.5875 2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 0.0035 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3455 2.8303 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 -1.2403 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 1.4509 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 1.9343 2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 2.5867 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 0.9221 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 3.9708 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 3.8105 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 -2.1074 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0968 -3.9876 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 -1.5653 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2156 -3.2466 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2974 -3.0518 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9100 -1.5713 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 -1.9001 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 -2.7860 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 0.5969 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 -0.7265 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 -0.6468 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 -3.0349 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 4.0496 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -2.3576 2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1447 -2.8672 -3.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2094 -0.4534 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8477 -0.1919 2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 0.5178 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 0.4961 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1737 1.9050 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1701 4.9385 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 -4.5438 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1502 -4.7359 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 -0.9656 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 -2.3854 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2178 -3.6468 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2845 -2.5006 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 -2.9572 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 0.3217 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -0.7518 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2065 1.3133 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4168 -0.8931 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 -3.3982 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5011 -2.1953 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 4.4886 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5322 4.1396 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 -3.8925 -3.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -2.1892 -3.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0771 -2.6368 -3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 19 1 0 0 0 0
4 32 1 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 15 2 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
16 19 2 0 0 0 0
17 28 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
20 25 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 30 2 0 0 0 0
23 27 2 0 0 0 0
23 31 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 33 1 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 53 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
4.2 InChl
InChI=1S/C27H24O7/c1-29-22-4-2-3-18(27(22)31-9-7-16-5-6-21-17(11-16)8-10-30-21)19-13-26(28)34-23-14-25-24(12-20(19)23)32-15-33-25/h2-6,11-12,14,19H,7-10,13,15H2,1H3
4.3 InChlKey
ZTMVTQIMYMWSBY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1OCCC2=CC3=C(C=C2)OCC3)C4CC(=O)OC5=CC6=C(C=C45)OCO6
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
