3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
4.2114 0.4416 0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 0.9620 1.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 2.6948 3.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 3.7519 1.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5910 1.1556 -0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 -0.3806 -1.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 -1.8045 1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4659 -5.0942 -0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 -0.4727 3.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 -4.2256 -2.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 3.8533 -4.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8920 0.0961 1.6220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1530 0.9133 1.4054 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6672 2.3238 1.7063 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7835 0.3614 0.1177 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1917 2.3907 1.6168 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6858 1.7827 0.3028 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4135 -1.0900 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 1.7376 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 -1.4191 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2070 -2.1029 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 -2.7565 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8742 -3.4416 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 -3.7735 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0119 0.2187 2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 -3.0749 -1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -0.6771 -2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0039 -1.9226 -2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 0.3944 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3069 0.5126 -2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3495 -0.2396 2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6392 0.7210 -2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 1.4272 -3.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 -0.1526 2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 1.8438 -2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 2.5499 -3.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6679 2.7582 -3.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 0.9119 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6512 -1.1338 2.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7011 0.9953 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0257 -1.0504 2.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5506 0.0141 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4456 0.2696 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2011 3.0571 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 0.9532 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 1.8661 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3275 2.3622 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6147 1.1131 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 2.7394 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 2.0480 3.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 4.2237 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4907 -4.2330 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5630 1.1325 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7328 -2.6314 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8862 -2.1298 -2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 1.0274 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 -5.2025 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0520 -0.8834 3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 0.0225 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3827 1.2784 -3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 2.0015 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8168 3.2546 -4.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7063 1.7084 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2594 -1.9710 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1049 1.8287 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6771 -1.8212 2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7306 4.3760 -4.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3263 -0.6642 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 50 1 0 0 0 0
4 16 1 0 0 0 0
4 51 1 0 0 0 0
5 19 1 0 0 0 0
5 53 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
7 21 1 0 0 0 0
7 54 1 0 0 0 0
8 24 1 0 0 0 0
8 57 1 0 0 0 0
9 25 2 0 0 0 0
10 26 2 0 0 0 0
11 37 1 0 0 0 0
11 67 1 0 0 0 0
12 42 1 0 0 0 0
12 68 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 52 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 58 1 0 0 0 0
32 35 1 0 0 0 0
32 59 1 0 0 0 0
33 36 2 0 0 0 0
33 60 1 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
35 37 2 0 0 0 0
35 61 1 0 0 0 0
36 37 1 0 0 0 0
36 62 1 0 0 0 0
38 40 1 0 0 0 0
38 63 1 0 0 0 0
39 41 2 0 0 0 0
39 64 1 0 0 0 0
40 42 2 0 0 0 0
40 65 1 0 0 0 0
41 42 1 0 0 0 0
41 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+/t22-,26-,27+,29+,30-/m1/s1
4.3 InChlKey
FJGOEBQRHWKKJH-HORBVDEJSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)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
