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
-0.3537 -0.8191 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 2.5425 -0.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3619 1.7745 -0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8589 -0.4208 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6311 -2.7957 0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 2.7650 -0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5653 0.1101 2.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 -1.2579 -2.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 -0.8527 0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 0.5275 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7153 -0.6709 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4440 0.2751 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8844 -0.0200 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 1.4835 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7236 0.6198 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 1.6886 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4914 -1.7874 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4976 -0.4981 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8829 -1.6993 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5760 -0.5053 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5574 0.1853 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 -0.0941 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 -0.7849 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6118 -0.5794 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0487 3.2470 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 2.6766 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4871 -0.7369 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0025 -2.9637 2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1416 1.3977 2.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 -2.6736 -2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8143 -0.1331 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 -2.7240 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0588 -0.6678 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0246 0.5484 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6819 4.1050 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 3.6540 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 2.6731 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5272 2.2919 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8251 2.8379 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9665 3.6350 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1552 -0.0522 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2731 -1.7710 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5676 -0.6263 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1129 -3.0714 2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6016 -3.8747 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6049 -2.1165 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6187 1.4031 3.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9015 1.6096 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3674 2.1714 2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 -3.0791 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 -3.1463 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2237 -2.8929 -3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7528 0.0439 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0379 -0.7329 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3994 0.8383 -0.9080 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 14 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
6 16 2 0 0 0 0
7 22 1 0 0 0 0
7 29 1 0 0 0 0
8 23 1 0 0 0 0
8 30 1 0 0 0 0
9 24 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 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
3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C22H24O9/c1-24-13-8-11(9-14(25-2)19(13)27-4)18-22(30-7)17(23)16-12(31-18)10-15(26-3)20(28-5)21(16)29-6/h8-10H,1-7H3
4.3 InChlKey
SHRSLVWLFNSTLK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 九里香 |
Common Jasminorange Equivalent plant: Murraya pani |
Murraya paniculata [Syn. Chalcas paniculata] |
| 小叶九里香 |
Littleleaf Common Jasminorange |
Murraya paniculata var. exotica |
7. 相关靶点
8. 相关疾病
