3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
2.7043 -0.2588 2.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 1.1680 2.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4153 0.2868 -1.7521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 2.2538 -0.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 2.9594 1.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9144 0.3628 -2.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9147 -0.9595 -0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 -6.0567 -1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2627 -0.1442 0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9140 6.3128 -1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 -1.2409 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 0.0433 0.2370 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8611 -0.0177 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 -1.1643 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7900 -2.5450 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 1.2605 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 0.1240 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0695 2.5961 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 -0.1937 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 -1.1574 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 -3.6725 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -1.1059 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 -2.5455 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 0.0555 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6192 -0.1330 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1094 -1.0883 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3129 -4.8629 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 -1.0367 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 -3.7359 -1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 3.0248 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 3.3798 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2223 0.1776 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5772 -1.0279 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -4.8946 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9691 -0.2003 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 4.2812 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 4.6361 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5720 0.1103 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9447 -0.0781 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9652 5.0869 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 -1.3043 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8040 0.2419 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 -0.3079 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3873 -1.2058 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 -3.6577 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 -1.0993 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -1.6794 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8024 -1.0823 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 -5.7587 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0327 -0.9865 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7332 -3.7569 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 -0.3474 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9289 4.6329 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 5.2652 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3439 0.2035 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 1.5291 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 3.6460 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7341 0.4221 -3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3895 -0.9633 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6623 -6.7545 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3386 -0.2775 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 6.7323 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 30 1 0 0 0 0
4 56 1 0 0 0 0
5 31 1 0 0 0 0
5 57 1 0 0 0 0
6 32 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 14 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 13 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 19 2 0 0 0 0
14 20 2 0 0 0 0
14 22 1 0 0 0 0
15 21 2 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
17 24 1 0 0 0 0
18 30 2 0 0 0 0
18 31 1 0 0 0 0
19 43 1 0 0 0 0
20 26 1 0 0 0 0
20 44 1 0 0 0 0
21 27 1 0 0 0 0
21 45 1 0 0 0 0
22 28 2 0 0 0 0
22 46 1 0 0 0 0
23 29 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 32 2 0 0 0 0
25 35 2 0 0 0 0
26 33 2 0 0 0 0
26 48 1 0 0 0 0
27 34 2 0 0 0 0
27 49 1 0 0 0 0
28 33 1 0 0 0 0
28 50 1 0 0 0 0
29 34 1 0 0 0 0
29 51 1 0 0 0 0
30 36 1 0 0 0 0
31 37 2 0 0 0 0
32 38 1 0 0 0 0
35 39 1 0 0 0 0
35 52 1 0 0 0 0
36 40 2 0 0 0 0
36 53 1 0 0 0 0
37 40 1 0 0 0 0
37 54 1 0 0 0 0
38 39 2 0 0 0 0
38 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)25(15-3-7-17(32)8-4-15)26(30(39)27-21(35)9-18(33)10-22(27)36)20-13-40-24-12-19(34)11-23(37)28(24)29(20)38/h1-13,25-26,31-37H
4.3 InChlKey
KLKLIUIRQAMTAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(C3=COC4=CC(=CC(=C4C3=O)O)O)C(=O)C5=C(C=C(C=C5O)O)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
