3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
1.7293 1.5535 -0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 -0.2811 2.5655 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 0.4998 0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 -3.1279 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 3.7797 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2740 0.8746 -0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -0.7816 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 -0.4510 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1808 0.2181 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 -0.2115 1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0099 -0.3749 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 -2.1113 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 -0.0770 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 -0.0583 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8356 0.1774 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 0.1052 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9982 -2.4262 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 -1.4123 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4589 1.0155 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2833 0.0337 -1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 2.2778 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6028 2.6156 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5656 0.3401 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0938 0.5942 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8109 0.9202 2.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 -3.6925 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 -0.5573 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 0.2926 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3267 -3.4622 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9791 -1.6786 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5083 0.7897 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9162 -0.1495 -2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7128 3.0986 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2615 0.4107 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6781 1.0468 4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 1.8053 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 0.8280 2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8864 -3.9481 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -4.6083 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 -3.0082 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 22 2 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
23 24 1 0 0 0 0
23 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
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-one
4.2 InChl
InChI=1S/C20H14O6/c1-23-14-6-3-11-4-7-18(22)26-20(11)19(14)13-9-12-5-8-17(21)25-15(12)10-16(13)24-2/h3-10H,1-2H3
4.3 InChlKey
NFNSSVSQSNJVCR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)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 |
| 白刺花 |
Vetchleaf Sophora |
Sophora viciifolia |
| 槐花 |
flower bud of Japanese pagodatree |
flos Sophorae |
| 黄叶槐 |
Yellowleaf Sophora |
Sophora chrysophylla |
| 苦豆子 |
Foxtail-like Sophora |
Sophora alopecuroides |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
| 南鹤虱 |
Fructus Carotae |
- |
| 日本臭节草 |
Japanese Chinaure |
Boenninghausenia japonica |
| 山豆根 |
Vietmese Sophora Root |
Radix Sophorae Tonkinensis |
| 四翅槐 |
New Zealand Kowhai |
Sophora tetraptera |
| 盐角草 |
White Chinaure |
Boenninghausenia albiflora |
7. 相关靶点
8. 相关疾病
