3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-0.3698 0.4478 -0.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 -2.0809 0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1062 2.7150 -0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3903 -3.0926 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1101 0.2347 0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8419 2.6343 -0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 -3.1874 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 1.0303 1.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3285 1.4880 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 -0.8680 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 0.3451 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 -0.7064 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 -0.9128 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7287 1.5239 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 -2.0950 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6428 -1.9398 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 0.2673 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 -0.4391 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1138 1.4836 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2707 0.4172 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 -1.0588 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6274 0.6541 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 -0.8219 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2797 0.0344 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1333 -2.8049 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 3.4494 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7971 -3.3209 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6109 0.3892 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3275 3.0097 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6429 0.3375 2.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3686 2.8670 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 -1.7241 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0827 -1.3030 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3367 0.2138 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3506 -2.8941 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0100 -2.3107 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 -3.8082 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1868 4.3666 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 3.7206 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 2.8694 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2679 -4.3076 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 -2.5835 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9484 -3.3220 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3199 1.3608 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 -0.4158 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7026 0.3395 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8869 3.9434 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4962 3.1759 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9993 2.2425 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4482 1.0645 3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 -0.4076 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6071 -0.1426 2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9546 3.4015 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 2.9939 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 3.2895 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 16 1 0 0 0 0
4 27 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
7 15 2 0 0 0 0
8 20 1 0 0 0 0
8 30 1 0 0 0 0
9 22 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 32 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 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
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,3-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one
4.2 InChl
InChI=1S/C22H24O9/c1-24-12-10-8-9-11(15(12)25-2)16-19(27-4)14(23)13-17(26-3)20(28-5)22(30-7)21(29-6)18(13)31-16/h8-10H,1-7H3
4.3 InChlKey
DGPHAUBUAGDZCS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1OC)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)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
