3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
0.2764 1.0133 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2796 -1.5144 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 -1.0563 -1.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 1.7094 1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5201 3.1767 -0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9380 0.3616 -0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 3.4826 -1.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5114 -0.2204 -0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7521 2.4110 2.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -1.7199 -3.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -1.1398 0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3341 -1.4944 -0.1377 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4199 0.3137 0.4309 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2860 -1.3226 2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 -2.8127 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 -0.2918 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -3.9705 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 0.9415 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 0.3268 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4421 -0.4564 2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 -0.9885 2.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 -0.3346 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 2.1027 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3955 -4.2623 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1291 -3.6843 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3523 -0.3668 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7974 1.0320 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 0.8319 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 2.0463 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7091 -0.3551 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1542 1.0436 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7393 3.3675 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6101 0.3501 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8491 0.7792 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0961 1.7816 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1859 -1.0808 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 -1.7534 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 -1.6256 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 0.9528 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 -2.2359 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 -3.1097 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 -2.7288 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 -4.8641 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -0.8327 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 -0.4741 3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 0.6004 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8953 -1.3629 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 -1.4788 3.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 0.0756 3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2835 -3.4774 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 -5.1935 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1804 -4.3917 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 -3.1621 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 -3.8336 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 -4.6700 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2113 -1.3706 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3836 4.2522 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3585 1.6874 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 -1.6886 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0773 1.9318 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4074 2.9482 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1567 1.8005 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2659 -1.0450 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4595 0.2695 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
2 56 1 0 0 0 0
3 26 1 0 0 0 0
3 59 1 0 0 0 0
4 27 1 0 0 0 0
4 60 1 0 0 0 0
5 29 1 0 0 0 0
5 61 1 0 0 0 0
6 33 1 0 0 0 0
6 64 1 0 0 0 0
7 32 2 0 0 0 0
8 34 2 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
13 39 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 43 1 0 0 0 0
18 23 2 0 0 0 0
19 26 2 0 0 0 0
19 27 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 32 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
28 29 2 0 0 0 0
28 34 1 0 0 0 0
30 33 2 0 0 0 0
30 36 1 0 0 0 0
31 33 1 0 0 0 0
31 35 1 0 0 0 0
32 57 1 0 0 0 0
34 58 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde
4.2 InChl
InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17+,26+/m0/s1
4.3 InChlKey
PHQDMQGEKNBIPF-FLFOAQQMSA-N
4.4 Canonical SMILES
CC(C)CC1C(C(OC2=C(C(=C(C(=C12)O)C=O)O)C=O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)C
4.5 lsomeric SMILES
CC(C)C[C@H]1[C@H]([C@@H](OC2=C(C(=C(C(=C12)O)C=O)O)C=O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)C
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
