3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
2.1996 2.0605 -0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -2.7716 1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0478 -1.7684 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7107 -1.5439 1.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 -0.9253 -2.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 -1.9550 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1666 4.1227 -0.9770 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 3.9533 1.4057 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 0.9667 0.9800 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6342 0.2629 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 0.1901 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 0.8451 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 2.3927 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 -0.9718 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 -1.5790 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6462 0.2069 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 2.8560 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 -1.0068 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 -0.0096 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7310 -0.3216 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 -1.0430 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 -0.7308 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0705 -1.2475 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8387 -2.8855 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 3.2550 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 -0.7085 2.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 -0.3641 -3.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0868 -1.2795 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 1.0317 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -1.4412 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 0.6526 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 0.4089 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5628 -0.1672 2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6963 -2.9599 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 -3.8027 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4703 4.7985 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8691 4.3745 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3973 -1.2487 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4332 -0.4726 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4279 0.2143 2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4319 -0.8113 -3.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 0.7292 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7434 -0.6147 -4.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0884 -1.6543 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8727 -1.5085 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0825 -0.1959 -1.4168 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 15 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 25 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
4.2 InChl
InChI=1S/C20H18N2O6/c1-23-16-4-10(5-17(24-2)19(16)25-3)18-11-6-14-15(27-9-26-14)7-13(11)28-20(22)12(18)8-21/h4-7,18H,9,22H2,1-3H3
4.3 InChlKey
LLTPNRJVRNURSX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3OC(=C2C#N)N)OCO4
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
