3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-3.0473 1.7802 1.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0478 -0.0630 2.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2727 1.6751 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2394 1.4559 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8404 4.2316 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 4.1009 -0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3137 -2.2610 3.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 -0.1865 3.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5917 -2.6764 1.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 -3.9270 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1766 0.2916 -1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 3.5650 0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8078 -1.4911 -3.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 -3.8740 -1.9318 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9850 -1.9680 -1.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1955 -0.5133 -2.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8949 2.2984 0.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8062 1.2194 1.5009 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6073 3.0737 -0.2083 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9826 3.5415 0.2661 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7885 2.3999 0.8866 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1595 0.5469 2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4746 -1.0723 3.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9647 -1.3977 3.0651 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2579 -2.1668 1.7754 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3040 -3.3539 1.6404 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1428 -2.9294 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3285 0.6906 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7351 -0.3590 -0.6247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4088 2.4276 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 -1.2959 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5031 1.6194 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 -0.9635 -2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4409 -2.4915 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 2.1396 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0349 -0.5459 -2.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 -1.8268 -2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3941 -3.3548 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 -3.0224 -1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 1.4408 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8974 0.0505 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0119 2.1708 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0013 -0.6098 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1159 1.5104 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1105 0.1201 -1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6257 2.9962 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9965 0.4428 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 2.4751 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8441 4.3352 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6738 2.8568 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 -0.1907 3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9512 1.2761 3.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 -0.6811 4.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 -2.0102 3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 -1.5112 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5767 -4.1265 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 -2.2902 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -3.8101 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7343 4.7696 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5760 4.3933 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1770 1.3604 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0470 0.2006 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5710 -0.9315 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4988 0.2616 3.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6738 -3.2490 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 -4.6800 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2462 0.6303 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8199 -0.0293 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1237 -2.7601 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 3.1498 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9430 -0.7801 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3283 -0.0007 -3.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5369 -1.4693 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 -4.2822 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 -0.5471 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0329 3.2551 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0710 -0.6308 -3.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 -4.6431 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9735 2.0913 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1396 -2.3039 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8648 0.1507 -2.6761 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 22 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 30 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 19 1 0 0 0 0
5 59 1 0 0 0 0
6 20 1 0 0 0 0
6 60 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 24 1 0 0 0 0
8 64 1 0 0 0 0
9 25 1 0 0 0 0
9 65 1 0 0 0 0
10 26 1 0 0 0 0
10 66 1 0 0 0 0
11 29 1 0 0 0 0
11 36 1 0 0 0 0
12 30 2 0 0 0 0
13 37 1 0 0 0 0
13 77 1 0 0 0 0
14 39 1 0 0 0 0
14 78 1 0 0 0 0
15 43 1 0 0 0 0
15 80 1 0 0 0 0
16 45 1 0 0 0 0
16 81 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 35 2 3 0 0 0
32 67 1 0 0 0 0
33 37 1 0 0 0 0
33 68 1 0 0 0 0
34 38 2 0 0 0 0
34 69 1 0 0 0 0
35 40 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
37 39 2 0 0 0 0
38 39 1 0 0 0 0
38 74 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 75 1 0 0 0 0
42 44 2 0 0 0 0
42 76 1 0 0 0 0
43 45 2 0 0 0 0
44 45 1 0 0 0 0
44 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C29H36O16/c1-40-20(14-4-6-16(31)18(33)9-14)11-43-29-26(39)24(37)27(45-22(35)7-3-13-2-5-15(30)17(32)8-13)21(44-29)12-42-28-25(38)23(36)19(34)10-41-28/h2-9,19-21,23-34,36-39H,10-12H2,1H3/t19-,20-,21-,23+,24-,25-,26-,27-,28-,29+/m1/s1
4.3 InChlKey
NDGDPMAGNYBIIB-WMLDABOUSA-N
4.4 Canonical SMILES
CO[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)C4=CC(=C(C=C4)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
