3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
2.8097 0.0301 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 0.1922 0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5396 -1.9617 -2.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5505 -2.9789 0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2886 -1.2447 1.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -4.4831 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 -3.0284 2.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8226 3.2571 1.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3121 -0.4403 2.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 6.3214 -1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 -1.1394 -1.0535 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3111 -2.3598 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3570 -1.3608 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9579 -1.8390 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 -1.6361 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7241 -2.0870 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0415 -0.6793 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0574 0.2973 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9858 -2.1236 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0483 -1.2886 -2.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 -1.7665 -2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 -1.0868 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2632 -1.4913 -3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 -1.3741 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2941 -0.3334 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 -3.4460 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 1.6186 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9647 -2.6966 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 -3.7317 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5662 1.9660 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5540 0.9932 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4370 -0.2616 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 1.2429 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0687 1.0952 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6873 2.5748 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7530 -1.8667 -4.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 3.4116 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3684 2.9970 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2214 4.6704 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 4.2559 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 5.0925 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1564 6.6895 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4150 -0.9400 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 -2.5869 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 -3.2395 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 -1.6805 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 -1.0747 -3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4240 -1.4191 -4.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 2.3800 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 -4.7615 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5285 1.2632 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5987 1.9336 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0217 -2.1141 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 -5.3206 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5389 -0.8601 -4.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 -2.6433 -4.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8186 -2.0484 -4.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6450 3.0986 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 2.3566 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3539 -2.2327 3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7333 3.3184 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9472 5.3176 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 4.5204 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 6.0298 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0899 6.7474 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 7.6955 -1.3101 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 22 1 0 0 0 0
2 33 1 0 0 0 0
3 21 1 0 0 0 0
3 36 1 0 0 0 0
4 16 2 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 60 1 0 0 0 0
8 30 1 0 0 0 0
8 61 1 0 0 0 0
9 32 2 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 21 2 0 0 0 0
15 46 1 0 0 0 0
16 17 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 22 1 0 0 0 0
19 26 2 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
23 48 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 49 1 0 0 0 0
28 29 2 0 0 0 0
29 50 1 0 0 0 0
30 31 2 0 0 0 0
31 51 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 52 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
37 39 1 0 0 0 0
37 58 1 0 0 0 0
38 40 2 0 0 0 0
38 59 1 0 0 0 0
39 41 2 0 0 0 0
39 62 1 0 0 0 0
40 41 1 0 0 0 0
40 63 1 0 0 0 0
42 64 1 0 0 0 0
42 65 1 0 0 0 0
42 66 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-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C32H24O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-12,14,27,33-36H,13H2,1-2H3/t27-/m0/s1
4.3 InChlKey
DAZOCAXXKGNMBF-MHZLTWQESA-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)OC
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)OC
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
