3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-2.3998 -1.3797 -0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 -0.6081 -0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 -2.4165 -1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 -3.6408 -2.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8031 -0.9262 -3.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 -0.1809 -1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1907 -2.7389 1.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 -0.4879 2.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0596 -0.0060 2.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 -4.4951 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1460 2.8460 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 1.5452 0.8443 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6737 -1.7093 -1.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9954 -2.2155 -0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4396 0.7718 2.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 4.3676 -2.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 4.6819 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0443 -1.7233 -1.4362 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5744 -3.1832 -1.4673 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9594 -0.7686 -1.9423 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7645 -1.6868 0.1656 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1493 -3.3828 -0.9254 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9296 -2.0904 1.6345 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8497 -0.8918 2.5888 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6839 0.2961 2.0954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3818 -1.0563 -1.2654 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4337 0.5753 0.6051 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0685 -3.4245 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3561 1.6508 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3415 0.1301 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2607 1.1859 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 -0.7346 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5748 -0.3557 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1064 2.1022 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3672 0.7697 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7444 -1.1078 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3297 1.1508 1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7749 2.8122 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 2.2600 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7056 -0.7248 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4989 0.4021 2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3175 3.6798 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7462 3.1277 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0780 3.8376 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 3.7427 -3.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 -1.6076 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 -3.8260 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 0.2748 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0918 -2.5364 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 -4.3533 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 -2.8122 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2093 -1.2075 3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 1.1937 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 -0.8634 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3962 0.9110 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4127 -2.5004 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -3.5865 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4096 1.3591 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1310 1.8288 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 -4.5924 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -0.6985 -3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1833 -3.5371 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 0.2489 3.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1830 -0.1156 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7981 -4.5081 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7319 3.5212 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1709 2.0286 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 2.7046 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 1.7106 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6165 -1.3095 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3321 3.2387 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 -2.3882 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1813 0.1437 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 4.6560 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6909 4.4135 -4.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 3.5638 -2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1231 2.7991 -3.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 60 1 0 0 0 0
5 20 1 0 0 0 0
5 61 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 23 1 0 0 0 0
7 62 1 0 0 0 0
8 24 1 0 0 0 0
8 63 1 0 0 0 0
9 25 1 0 0 0 0
9 64 1 0 0 0 0
10 28 1 0 0 0 0
10 65 1 0 0 0 0
11 29 1 0 0 0 0
11 66 1 0 0 0 0
12 31 1 0 0 0 0
12 35 1 0 0 0 0
13 32 2 0 0 0 0
14 36 1 0 0 0 0
14 72 1 0 0 0 0
15 41 1 0 0 0 0
15 73 1 0 0 0 0
16 42 1 0 0 0 0
16 45 1 0 0 0 0
17 44 1 0 0 0 0
17 74 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 26 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 28 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
33 36 2 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
36 40 1 0 0 0 0
37 41 1 0 0 0 0
37 67 1 0 0 0 0
38 42 1 0 0 0 0
38 68 1 0 0 0 0
39 43 2 0 0 0 0
39 69 1 0 0 0 0
40 41 2 0 0 0 0
40 70 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 71 1 0 0 0 0
45 75 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(20(36)17-12(33)5-10(31)6-14(17)41-24)45-28-23(39)25(19(35)16(8-30)43-28)44-27-22(38)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,25,27-35,37-39H,7-8H2,1H3/t15?,16?,18-,19+,21?,22-,23?,25?,27+,28+/m1/s1
4.3 InChlKey
SMDOOINVMJSDPS-ZGTJMPPXSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@H](C(O4)CO)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)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
