3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
0.1663 2.3613 -0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 -2.2208 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2790 -1.3246 -0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 1.3816 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7933 -1.5884 -0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 0.1377 2.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 0.0459 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 1.4098 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 0.6610 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 -0.4028 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9318 -0.8791 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 0.3472 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 -0.4299 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 1.8565 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5186 0.9349 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1353 1.9298 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7318 0.0982 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 0.2989 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0925 -0.1969 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 0.0038 -1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7202 -0.2441 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5386 -2.9447 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 -1.6607 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3435 1.5063 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5898 -1.0808 2.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 2.9196 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8011 2.7831 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 0.4886 -2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6702 -0.3908 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4759 -0.0332 -2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7797 -0.4739 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 -2.4482 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5013 -3.0580 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1547 -3.9389 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 -2.3838 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2548 -0.7732 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0785 -2.1177 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3733 1.8634 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3508 0.5367 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7690 2.2323 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6190 -0.8628 2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 -1.8302 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 -1.4853 3.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 10 2 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
11 13 1 0 0 0 0
12 17 1 0 0 0 0
12 18 2 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6,7-trimethoxy-3-(2-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C19H18O6/c1-21-13-8-6-5-7-11(13)12-10-25-14-9-15(22-2)18(23-3)19(24-4)16(14)17(12)20/h5-10H,1-4H3
4.3 InChlKey
LMYDKXXEPYRDDD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2=COC3=CC(=C(C(=C3C2=O)OC)OC)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
