3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-5.0308 0.4665 -1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 -1.8539 -0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 -2.2052 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3061 -2.0642 -1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4979 0.3952 0.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6173 1.6544 -0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 -1.3389 -2.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -1.1053 2.6579 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5868 1.9298 -1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -0.4872 3.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0941 2.0135 3.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0183 -1.9249 -1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1430 -3.1905 1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6132 2.0934 -3.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2634 1.9994 -2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 -2.2675 -0.1884 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0352 -1.7202 -0.5811 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5519 -1.4435 -0.8550 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1068 -0.1947 -0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7330 0.0586 -0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4086 0.3964 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 0.6928 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 -1.7473 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5381 -0.0610 2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 1.7618 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7536 2.3237 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 -2.2160 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2232 0.2539 2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2465 2.0771 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4226 1.3231 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8418 3.6312 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 -1.6957 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 1.6690 2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4728 -2.0858 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 1.6305 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6451 -1.8205 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 -2.7206 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1069 1.9686 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8803 -2.1898 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 -3.0902 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 -2.8246 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1937 1.9770 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8920 2.0316 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5235 1.9302 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9202 2.0394 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5517 1.9377 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2501 1.9925 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 -3.3185 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8146 -2.1861 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6510 -1.6349 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0231 0.0408 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 0.5923 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2507 -0.2574 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3613 0.5283 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 -2.7513 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2827 -3.0339 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0733 2.3753 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 -2.9629 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2379 2.9199 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8861 3.4533 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7521 4.1555 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9799 4.2539 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2041 -0.9462 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0769 -1.1599 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3357 -0.1701 3.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 1.3042 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 -1.3250 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 -2.9278 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3982 2.2629 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8059 -3.5796 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 2.0887 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7769 1.8855 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7835 -1.4701 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5834 1.9001 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9916 -3.6152 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6464 2.1154 -3.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1133 1.9620 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 55 1 0 0 0 0
4 17 1 0 0 0 0
4 56 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 23 2 0 0 0 0
8 24 1 0 0 0 0
8 64 1 0 0 0 0
9 26 2 0 0 0 0
10 28 1 0 0 0 0
10 65 1 0 0 0 0
11 33 2 0 0 0 0
12 39 1 0 0 0 0
12 73 1 0 0 0 0
13 41 1 0 0 0 0
13 75 1 0 0 0 0
14 45 1 0 0 0 0
14 76 1 0 0 0 0
15 47 1 0 0 0 0
15 77 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 57 1 0 0 0 0
26 31 1 0 0 0 0
27 32 2 0 0 0 0
27 58 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
30 33 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
32 63 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 38 2 0 0 0 0
35 66 1 0 0 0 0
36 39 1 0 0 0 0
36 67 1 0 0 0 0
37 40 2 0 0 0 0
37 68 1 0 0 0 0
38 42 1 0 0 0 0
38 69 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
43 71 1 0 0 0 0
44 46 2 0 0 0 0
44 72 1 0 0 0 0
45 47 2 0 0 0 0
46 47 1 0 0 0 0
46 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4S,5S)-6-(acetyloxymethyl)-2-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C32H30O15/c1-15(33)44-14-25-29(42)30(43)31(47-26(39)11-5-17-4-9-21(36)23(38)13-17)32(46-25)45-24-10-6-18(27(40)28(24)41)19(34)7-2-16-3-8-20(35)22(37)12-16/h2-13,25,29-32,35-38,40-43H,14H2,1H3/b7-2+,11-5+/t25?,29-,30+,31?,32-/m1/s1
4.3 InChlKey
IBRTYDZLUQXQRB-YZTUACKASA-N
4.4 Canonical SMILES
CC(=O)OCC1[C@H]([C@@H](C([C@@H](O1)OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)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
