3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-3.6429 0.3837 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5669 -4.2299 0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1876 -1.9458 0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 -4.5028 -1.5617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 -1.7411 -1.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4182 -2.0058 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7277 0.5343 -0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 2.6765 0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2920 2.6890 1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 -5.3355 0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7808 1.2837 1.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1715 3.2487 -2.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 2.4869 -1.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3001 0.5314 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7529 -3.9644 -0.2410 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3089 -0.8558 0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0938 -2.5980 -0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7406 -0.7955 -0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3710 -2.9496 -0.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4978 0.3871 0.3157 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6874 1.6786 0.2036 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2831 -4.7635 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4978 -1.9567 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2507 1.4771 0.6855 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1394 -3.9909 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1865 2.5401 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 1.9800 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6570 2.9597 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0112 1.8402 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 2.8212 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 2.2595 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9857 2.1052 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7806 1.4782 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 1.1260 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2256 1.2303 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7195 -0.0721 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1010 2.2978 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0887 -0.3070 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4701 2.0629 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9640 0.7605 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7369 -0.8242 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -1.0449 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2152 -2.0888 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7352 -0.7093 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 -3.0443 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7704 0.1850 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6972 2.0499 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -5.8327 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1871 -4.6292 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 -1.7637 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 -2.9366 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 1.3061 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 -3.5708 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8522 -3.4339 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -5.3948 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 -1.5925 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4161 -2.0988 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5183 0.7326 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2921 2.3788 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 -5.3233 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7585 1.6584 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3116 3.3948 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 0.6627 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1239 3.0862 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 -0.9175 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7341 3.3198 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4042 -1.3425 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1475 2.8984 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8255 -0.8211 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3290 -1.4311 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5230 -1.2539 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 55 1 0 0 0 0
5 17 1 0 0 0 0
5 56 1 0 0 0 0
6 18 1 0 0 0 0
6 57 1 0 0 0 0
7 20 1 0 0 0 0
7 58 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
9 21 1 0 0 0 0
9 59 1 0 0 0 0
10 25 1 0 0 0 0
10 60 1 0 0 0 0
11 29 1 0 0 0 0
11 34 1 0 0 0 0
12 30 1 0 0 0 0
12 64 1 0 0 0 0
13 32 2 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 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
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 63 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 65 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 40 2 0 0 0 0
38 67 1 0 0 0 0
39 40 1 0 0 0 0
39 68 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)15-8-37-17-7-14(6-16(29)19(17)20(15)30)40-25-23(33)22(32)21(31)18(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,18,21-26,28-29,31-35H,9-11H2,1H3/t18-,21-,22+,23-,24+,25-,26-,27-/m1/s1
4.3 InChlKey
VGKGODYADVWBQB-NRIIMPDMSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)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
