3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
2.4703 -0.9113 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2574 0.7255 -0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 -3.6262 -1.6299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6245 -0.2522 -2.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1623 -2.5776 -2.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.7580 -3.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9774 -0.1657 -1.9468 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8390 0.8769 0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1891 -3.4466 4.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8332 6.6184 1.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8694 -1.0541 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 -1.4298 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5124 -0.5180 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2324 -1.2340 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7607 -0.8882 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 -0.4465 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1740 -0.0916 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 -2.7105 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 -0.3452 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9632 -2.1695 -2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3365 -1.8138 1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 -3.0793 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 0.0922 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2860 1.6550 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1694 0.4892 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 1.4164 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 -0.0202 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9052 2.9562 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 0.8143 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6361 0.5598 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 -3.1917 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4963 -0.9833 2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 -3.7406 2.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -1.5322 3.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 3.7262 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 3.4234 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 -2.9108 3.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4939 4.9557 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2341 4.6527 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1840 5.4189 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 -4.0768 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3297 2.1485 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8251 -0.2178 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1816 1.2666 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 -3.8511 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4943 0.0933 2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0256 -4.4542 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5291 -4.8161 3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 -0.8806 4.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8785 3.3908 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1649 2.8503 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8164 -1.8646 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8027 1.1587 -3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 5.5411 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 5.0091 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4078 1.2683 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0693 -4.4118 4.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 7.0115 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 52 1 0 0 0 0
6 25 1 0 0 0 0
6 53 1 0 0 0 0
7 23 2 0 0 0 0
8 30 1 0 0 0 0
8 56 1 0 0 0 0
9 37 1 0 0 0 0
9 57 1 0 0 0 0
10 40 1 0 0 0 0
10 58 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 15 2 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 25 2 0 0 0 0
18 22 1 0 0 0 0
19 27 2 0 0 0 0
20 22 2 0 0 0 0
21 31 2 0 0 0 0
21 32 1 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 42 1 0 0 0 0
27 30 1 0 0 0 0
27 43 1 0 0 0 0
28 35 2 0 0 0 0
28 36 1 0 0 0 0
29 30 2 0 0 0 0
29 44 1 0 0 0 0
31 33 1 0 0 0 0
31 45 1 0 0 0 0
32 34 2 0 0 0 0
32 46 1 0 0 0 0
33 37 2 0 0 0 0
33 48 1 0 0 0 0
34 37 1 0 0 0 0
34 49 1 0 0 0 0
35 38 1 0 0 0 0
35 50 1 0 0 0 0
36 39 2 0 0 0 0
36 51 1 0 0 0 0
38 40 2 0 0 0 0
38 54 1 0 0 0 0
39 40 1 0 0 0 0
39 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H
4.3 InChlKey
IQAMTZLKUHMPPE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)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 |
| 贯叶连翘 |
Common StJohn’swort |
Hypericum perforatum |
| 荞麦 |
Common Buckwheat |
Fagopyrum esculentum |
7. 相关靶点
8. 相关疾病
