3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
2.4050 -1.8146 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 1.8164 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 1.9620 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 -1.9684 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4363 -2.4066 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 2.4040 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 -0.0057 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 -0.2094 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2201 0.2046 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 0.6990 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 -0.7029 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 0.3918 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 -0.3916 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 -0.8616 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 0.8644 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3034 -1.5548 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3026 1.5530 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 1.2957 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3888 -1.2945 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4756 -1.2342 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4811 1.2408 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4574 0.9388 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4617 -0.9338 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5010 -0.3250 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5073 0.3327 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 -0.8513 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1150 0.8378 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3877 2.2902 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3876 -2.2910 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5055 -2.2198 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 2.2285 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2573 1.6500 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2623 -1.6441 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3332 -0.5984 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3416 0.6091 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 2.1186 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3901 -2.1248 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 36 1 0 0 0 0
4 11 1 0 0 0 0
4 37 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 21 2 0 0 0 0
18 22 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 29 1 0 0 0 0
20 24 1 0 0 0 0
20 30 1 0 0 0 0
21 25 1 0 0 0 0
21 31 1 0 0 0 0
22 24 2 0 0 0 0
22 32 1 0 0 0 0
23 25 2 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
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
4.2 InChl
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
4.3 InChlKey
DOBMPNYZJYQDGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O
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 |
| 白香草木樨 |
White Sweetclover |
Melilotus albus |
| 槟榔 |
areca seed |
semen arecae |
| 常山 |
root of antifebrile Dichroa |
Radix Dichroae |
| 红车轴草 |
Red Clover |
Trifolium pratense |
| 苜蓿 |
Alfalfa |
Medicago sativa |
| 脾寒草 |
Daghestan Sweetclover |
Melilotus suaveolens |
7. 相关靶点
8. 相关疾病
