3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
-2.1102 0.5811 -1.5686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0868 -0.5309 1.5627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 0.6987 2.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 -0.8172 -2.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2893 2.9539 2.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 -3.0596 -2.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 4.7230 -1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -4.6464 1.3905 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8762 -4.1042 0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 4.1305 -0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 -0.3015 0.2363 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6561 0.2593 -0.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6642 -0.6106 -0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6332 0.6269 0.8385 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2713 0.6989 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 -0.7671 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 -1.5512 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 1.5704 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 1.7313 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -1.7615 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 1.6319 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4701 -1.6055 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5665 2.8210 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6252 -2.8721 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 -2.8046 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4534 2.7979 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1238 -1.1526 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 1.2002 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 2.6473 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -2.5846 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 3.8227 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3910 -3.8375 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 3.7391 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 -3.6971 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -3.6630 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 3.6587 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1590 -2.0109 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 2.0610 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 -3.2662 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8113 3.2904 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -1.2130 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4585 1.1458 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1635 -1.1828 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 1.2259 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 -3.1385 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 3.1102 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4000 -0.1958 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3718 0.2646 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4629 2.5758 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4618 -2.4752 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6692 4.6733 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 -4.7017 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 -4.6398 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 4.6153 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1912 -1.6983 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1495 1.7706 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7849 2.1911 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8620 -2.3169 -2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5009 4.5036 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 -5.3435 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4927 -4.9271 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4224 4.9334 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 57 1 0 0 0 0
6 24 1 0 0 0 0
6 58 1 0 0 0 0
7 33 1 0 0 0 0
7 59 1 0 0 0 0
8 34 1 0 0 0 0
8 60 1 0 0 0 0
9 39 1 0 0 0 0
9 61 1 0 0 0 0
10 40 1 0 0 0 0
10 62 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 25 2 0 0 0 0
17 27 1 0 0 0 0
18 26 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 29 2 0 0 0 0
22 30 2 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 35 1 0 0 0 0
25 45 1 0 0 0 0
26 36 1 0 0 0 0
26 46 1 0 0 0 0
27 37 2 0 0 0 0
27 47 1 0 0 0 0
28 38 2 0 0 0 0
28 48 1 0 0 0 0
29 33 1 0 0 0 0
29 49 1 0 0 0 0
30 34 1 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 34 2 0 0 0 0
32 52 1 0 0 0 0
35 39 2 0 0 0 0
35 53 1 0 0 0 0
36 40 2 0 0 0 0
36 54 1 0 0 0 0
37 39 1 0 0 0 0
37 55 1 0 0 0 0
38 40 1 0 0 0 0
38 56 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-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H
4.3 InChlKey
RNQBLQALVMHBKH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(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
7. 相关靶点
8. 相关疾病
