3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 1 0 0 0 0 0999 V2000
4.4255 0.5091 0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2994 -3.3051 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 -0.5890 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 4.0943 -1.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5554 -3.8449 -0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 3.8869 1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4399 -0.4053 2.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4229 0.9343 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3604 -1.4881 -0.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2086 -5.0346 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 0.2352 -1.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2057 -1.1827 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 1.2635 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3267 -2.1656 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4385 -1.6999 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4133 -0.3941 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6050 1.3259 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5993 2.2732 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7523 2.1483 -2.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 2.3219 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6700 3.1582 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4803 -2.5659 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7465 3.0957 -2.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4159 0.0357 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6460 1.5527 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7244 1.5863 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4539 3.1247 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4563 -0.8279 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4908 -2.1238 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 0.7721 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6676 2.3891 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 3.1584 2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0357 -0.9775 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7300 -1.4315 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1372 1.3304 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3026 0.4665 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0692 -1.8818 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4496 -2.7960 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4793 -3.7025 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7860 -3.2462 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 0.3461 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7357 -1.3893 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 -1.3584 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5539 0.6449 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5844 2.1122 -3.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 3.7785 -3.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3939 1.0453 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6926 0.9274 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3016 -2.7975 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 2.4249 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 3.7782 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3059 2.3997 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0752 4.6122 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8443 -4.0191 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 -3.1540 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 4.3721 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0769 -1.1288 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5895 -3.9518 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4363 -0.5247 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0347 -5.5147 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 14 2 0 0 0 0
3 30 1 0 0 0 0
3 34 1 0 0 0 0
4 21 1 0 0 0 0
4 53 1 0 0 0 0
5 22 1 0 0 0 0
5 54 1 0 0 0 0
6 27 1 0 0 0 0
6 56 1 0 0 0 0
7 28 1 0 0 0 0
7 57 1 0 0 0 0
8 36 2 0 0 0 0
9 37 1 0 0 0 0
9 59 1 0 0 0 0
10 39 1 0 0 0 0
10 60 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
16 24 2 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 25 1 0 0 0 0
20 27 2 0 0 0 0
21 23 1 0 0 0 0
22 29 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
28 29 2 0 0 0 0
29 49 1 0 0 0 0
30 35 2 0 0 0 0
31 32 2 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
33 34 1 0 0 0 0
33 36 1 0 0 0 0
33 37 2 0 0 0 0
34 38 2 0 0 0 0
35 36 1 0 0 0 0
35 52 1 0 0 0 0
37 40 1 0 0 0 0
38 39 1 0 0 0 0
38 55 1 0 0 0 0
39 40 2 0 0 0 0
40 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C30H20O10/c31-15-7-21(35)29-23(37)11-25(39-27(29)9-15)13-1-3-19(33)17(5-13)18-6-14(2-4-20(18)34)26-12-24(38)30-22(36)8-16(32)10-28(30)40-26/h1-11,26,31-36H,12H2/t26-/m0/s1
4.3 InChlKey
VKNCMGHBUDEFFY-SANMLTNESA-N
4.4 Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
4.5 lsomeric SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=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
