3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
2.7506 0.0651 -0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 0.0944 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 -2.9083 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4709 -1.9031 -3.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2131 -1.1848 1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 -4.5341 -0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9933 -3.3095 2.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6368 3.2620 1.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4534 -0.7428 2.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 6.2992 -0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 -1.0609 -1.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3078 -2.3065 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 -1.2879 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9471 -1.8411 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 -2.0274 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 -1.6322 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9761 -0.6313 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9763 0.3325 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 -2.1985 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 -1.1525 -2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7620 -1.2094 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2162 -1.7057 -2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 -1.3613 -3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7690 -1.5658 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2046 -0.2858 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 -3.5429 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1945 1.6384 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 -2.9107 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2567 -3.8980 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4200 1.9851 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4241 1.0264 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5569 -0.5025 1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 1.0990 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2064 0.8833 1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8171 2.4627 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7570 3.4961 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 2.7252 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3780 4.7839 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1165 4.0130 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0578 5.0425 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 6.4941 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4290 -0.8039 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 -3.1517 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 -2.5912 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 -1.7259 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 -0.8847 -3.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -1.2539 -4.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4154 2.3890 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4534 -4.9451 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3768 1.3050 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7703 1.6706 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 -2.1308 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9751 -0.7422 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 -5.3966 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 3.3315 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 1.9436 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4574 -2.5417 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5352 3.3256 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 5.5811 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0749 4.1445 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 5.9105 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 6.2999 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 7.5502 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 21 1 0 0 0 0
2 33 1 0 0 0 0
3 15 2 0 0 0 0
4 22 1 0 0 0 0
4 52 1 0 0 0 0
5 25 1 0 0 0 0
5 53 1 0 0 0 0
6 26 1 0 0 0 0
6 54 1 0 0 0 0
7 28 1 0 0 0 0
7 57 1 0 0 0 0
8 30 1 0 0 0 0
8 58 1 0 0 0 0
9 32 2 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
12 15 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 22 2 0 0 0 0
15 17 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 25 2 0 0 0 0
18 27 2 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
20 23 2 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 32 1 0 0 0 0
25 31 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
29 49 1 0 0 0 0
30 31 2 0 0 0 0
31 50 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 51 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 55 1 0 0 0 0
37 39 2 0 0 0 0
37 56 1 0 0 0 0
38 40 2 0 0 0 0
38 59 1 0 0 0 0
39 40 1 0 0 0 0
39 60 1 0 0 0 0
41 61 1 0 0 0 0
41 62 1 0 0 0 0
41 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C31H22O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-11,13,26,32-36H,12H2,1H3/t26-/m0/s1
4.3 InChlKey
LNCNPVIQJBSDBZ-SANMLTNESA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O
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
