3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
0.2223 -0.5893 0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 2.1773 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 -2.7621 0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 2.8883 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -0.0465 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5535 -2.5170 0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7646 3.1416 -0.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7169 -0.1806 2.5521 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6948 -0.8408 -2.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0554 -0.8476 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 0.8438 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 -0.4049 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 0.5137 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5589 0.9721 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 -1.5363 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 2.0201 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1617 1.7769 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 0.1576 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3575 -0.1606 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7692 -1.4126 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6983 -0.1778 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 0.1552 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0622 -0.1823 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0512 -0.5152 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 -0.5175 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0285 2.3085 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5370 -3.5261 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2734 3.1204 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3624 0.1896 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 -2.8376 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 1.0404 2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6912 -2.2158 -2.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9482 -0.0350 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 -0.1843 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1929 0.4143 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0731 2.2052 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7897 1.5903 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 3.3160 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 -2.9969 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0841 -4.4730 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 -3.7416 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 3.2694 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 2.3138 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 4.0393 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0193 1.1311 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1774 -0.6376 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4385 0.2602 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4448 -2.4590 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5024 -3.9276 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0932 -2.4514 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0991 1.3413 2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8215 0.8800 3.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5898 1.8323 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -2.5635 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2545 -2.3159 -3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1735 -2.8289 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1486 -0.5009 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8936 0.0268 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5672 0.9831 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 19 1 0 0 0 0
5 29 1 0 0 0 0
6 20 1 0 0 0 0
6 30 1 0 0 0 0
7 16 2 0 0 0 0
8 23 1 0 0 0 0
8 31 1 0 0 0 0
9 24 1 0 0 0 0
9 32 1 0 0 0 0
10 25 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
21 24 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,6,7,8-pentamethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C23H26O10/c1-25-12-9-11(10-13(26-2)17(12)27-3)16-20(29-5)15(24)14-18(28-4)21(30-6)23(32-8)22(31-7)19(14)33-16/h9-10H,1-8H3
4.3 InChlKey
XOMNGQLSQXRGSF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 九里香 |
Common Jasminorange Equivalent plant: Murraya pani |
Murraya paniculata [Syn. Chalcas paniculata] |
7. 相关靶点
8. 相关疾病
