3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
-0.4516 -2.2521 -0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0408 2.4074 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2276 1.5542 -1.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 -1.3920 1.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7747 1.5002 -2.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8136 -0.9218 2.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 -2.4156 -1.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5712 3.3357 1.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 -4.6775 1.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8485 3.8732 -1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -0.2481 -0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9983 0.2038 0.7417 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7599 -1.7672 -0.9136 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1106 1.7263 0.9405 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2837 0.4245 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2487 -0.2660 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 -2.5467 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 2.3013 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -0.3313 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 0.6891 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 -1.6197 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 1.9654 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 0.2505 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 0.3071 2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -2.3012 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 -3.5069 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 1.8469 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 3.2830 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 -2.3144 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2947 2.8498 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9344 -0.4569 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 -1.7342 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6734 1.2029 2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 2.4694 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3211 -3.0176 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 -4.2233 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7901 2.3755 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 3.8116 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 -3.9787 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7105 3.3577 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2997 -1.7642 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 0.0903 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 -0.2787 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6978 -1.9970 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 1.9573 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 -1.5647 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 -3.7310 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 1.0909 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 3.6668 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 -3.3100 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 3.8376 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8258 0.0344 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6292 0.9050 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3070 -2.8191 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 -4.9715 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7544 2.0150 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3967 4.5771 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 1.7201 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9992 -1.4469 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3395 2.9090 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0146 -4.3797 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6165 3.4452 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5241 -0.8534 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1403 -2.4490 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2315 -1.5798 -2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 58 1 0 0 0 0
6 24 1 0 0 0 0
6 59 1 0 0 0 0
7 32 1 0 0 0 0
7 41 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 13 1 0 0 0 0
11 15 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 29 2 0 0 0 0
22 30 2 0 0 0 0
23 31 1 0 0 0 0
24 33 1 0 0 0 0
25 35 1 0 0 0 0
25 46 1 0 0 0 0
26 36 2 0 0 0 0
26 47 1 0 0 0 0
27 37 1 0 0 0 0
27 48 1 0 0 0 0
28 38 2 0 0 0 0
28 49 1 0 0 0 0
29 32 1 0 0 0 0
29 50 1 0 0 0 0
30 34 1 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
33 34 2 0 0 0 0
33 53 1 0 0 0 0
35 39 2 0 0 0 0
35 54 1 0 0 0 0
36 39 1 0 0 0 0
36 55 1 0 0 0 0
37 40 2 0 0 0 0
37 56 1 0 0 0 0
38 40 1 0 0 0 0
38 57 1 0 0 0 0
41 63 1 0 0 0 0
41 64 1 0 0 0 0
41 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C31H24O10/c1-39-19-12-21(36)25-23(13-19)41-31(15-4-8-17(33)9-5-15)27(29(25)38)26-28(37)24-20(35)10-18(34)11-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27-,30-,31-/m1/s1
4.3 InChlKey
FXONQUVLAQIZDG-GERHYJQASA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(C(C2=O)C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)O
4.5 lsomeric SMILES
COC1=CC(=C2C(=C1)O[C@@H]([C@@H](C2=O)[C@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)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
