3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
-2.3227 -2.2201 0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9489 -0.7476 -0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 -5.4625 -1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -5.7147 0.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 -2.7571 -2.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6067 0.6931 -1.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -2.3306 3.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 0.6851 -0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 1.9172 3.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 5.3005 -1.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5542 4.4039 -1.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8869 3.7612 2.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 -1.5100 -0.8006 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4039 0.8811 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8926 -4.3803 -1.0037 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6401 -4.6027 0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2847 -3.0598 -1.4770 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0267 -3.3612 1.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6648 -1.9077 -0.5470 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6749 -3.5156 2.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 0.4444 -0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5427 2.9343 -0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7855 1.6348 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 3.0076 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 3.0516 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4444 1.5973 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 1.9565 -1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 0.3609 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3884 4.2875 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 2.9866 2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 1.7129 4.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 -0.3499 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 0.1773 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0300 -0.6524 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4377 -0.2505 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7990 1.0914 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4093 -1.2121 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1318 1.4717 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7421 -0.8320 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1033 0.5099 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9648 -4.4210 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5839 -4.8504 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1943 -3.1447 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1050 -3.1636 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7468 -1.7267 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 -4.3611 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5958 -3.6482 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 0.2807 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8507 3.7584 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3369 -5.4424 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3507 -5.4993 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 -2.6759 -2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5066 4.0062 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 2.2697 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 2.5142 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 1.9880 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 -2.4475 4.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -0.3889 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 -0.0226 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 6.1775 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 1.5288 3.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 2.5780 4.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 0.8326 4.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0781 1.2299 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8720 -1.7064 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0810 1.8714 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1457 -2.2624 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4085 2.5179 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4895 -1.5908 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9375 0.0897 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 15 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 17 1 0 0 0 0
5 52 1 0 0 0 0
6 21 1 0 0 0 0
6 27 1 0 0 0 0
7 20 1 0 0 0 0
7 57 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 29 1 0 0 0 0
10 60 1 0 0 0 0
11 29 2 0 0 0 0
12 30 2 0 0 0 0
13 32 2 0 0 0 0
14 40 1 0 0 0 0
14 70 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 18 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 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 65 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 66 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
38 68 1 0 0 0 0
39 40 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
4.2 InChl
InChI=1S/C26H30O14/c1-36-20(30)10-16-15(8-9-37-19(29)7-4-13-2-5-14(28)6-3-13)25(38-12-17(16)24(34)35)40-26-23(33)22(32)21(31)18(11-27)39-26/h2-8,12,16,18,21-23,25-28,31-33H,9-11H2,1H3,(H,34,35)/b7-4+,15-8-/t16-,18+,21+,22-,23+,25-,26-/m0/s1
4.3 InChlKey
MGEVYVDQMTWJNV-HOPHSATRSA-N
4.4 Canonical SMILES
COC(=O)CC1C(=COC(C1=CCOC(=O)C=CC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O
4.5 lsomeric SMILES
COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C\COC(=O)/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=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
