3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
8.3220 0.1603 -0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4675 -1.5138 -0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2310 -1.2684 1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9980 -3.5619 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0444 -3.5412 1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5627 -1.4678 -0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2969 -0.7563 -1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4235 0.7041 -1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0690 -3.2504 -0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0475 1.0588 -0.1049 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4990 2.4956 0.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8737 -3.5568 0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 -1.8525 -0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 2.5734 0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2054 4.1451 1.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1963 -1.1929 0.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2753 -2.4045 0.4523 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5074 -2.6410 0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2241 -1.2951 0.3962 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4149 0.1092 0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0180 -2.2489 -0.4036 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0049 -2.4775 0.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5253 -0.2257 -0.4436 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3718 -0.8789 -0.1984 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0186 -0.2132 -0.1861 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2877 1.3340 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2520 -3.7858 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2370 0.0124 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2900 1.3433 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 -0.5374 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 1.3604 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4294 0.7155 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9950 2.6229 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8816 0.2607 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3624 2.1586 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2737 1.3677 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 3.2751 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9788 2.6473 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0836 1.6087 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7437 3.3448 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 2.4513 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4116 -2.3357 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 2.1610 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3961 3.0952 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6762 -1.2102 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0149 -2.5743 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6905 -3.0761 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3053 -0.9802 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0157 0.1843 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2526 -2.4075 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8044 -2.1397 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7309 -0.3795 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9761 -0.8040 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8520 0.1198 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6578 1.3415 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1363 1.3733 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3649 -4.1322 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5968 -4.5675 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8165 -1.2399 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2289 -3.4487 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8748 -3.1708 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5245 -1.7315 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8435 -3.1243 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8783 1.2142 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0723 3.2619 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4137 -4.4003 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4209 1.8164 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5971 -0.2856 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6621 3.1166 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8848 -0.1474 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 3.2084 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 0.8679 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6237 4.2718 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 4.3393 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7841 3.4687 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2125 3.3684 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 -2.2821 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 -3.3961 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 -1.8395 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 1.2786 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 59 1 0 0 0 0
4 17 1 0 0 0 0
4 60 1 0 0 0 0
5 18 1 0 0 0 0
5 61 1 0 0 0 0
6 19 1 0 0 0 0
6 62 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
9 21 1 0 0 0 0
9 63 1 0 0 0 0
10 23 1 0 0 0 0
10 64 1 0 0 0 0
11 26 1 0 0 0 0
11 65 1 0 0 0 0
12 27 1 0 0 0 0
12 66 1 0 0 0 0
13 30 1 0 0 0 0
13 42 1 0 0 0 0
14 40 1 0 0 0 0
14 44 1 0 0 0 0
15 44 2 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
20 26 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 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 30 2 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 35 2 0 0 0 0
31 67 1 0 0 0 0
32 36 1 0 0 0 0
32 68 1 0 0 0 0
33 37 2 0 0 0 0
33 69 1 0 0 0 0
34 39 2 0 0 0 0
34 70 1 0 0 0 0
35 39 1 0 0 0 0
35 71 1 0 0 0 0
36 38 2 0 0 0 0
36 72 1 0 0 0 0
37 38 1 0 0 0 0
37 73 1 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 43 2 0 0 0 0
41 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
43 44 1 0 0 0 0
43 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
4.2 InChl
InChI=1S/C29H36O15/c1-39-18-10-14(4-8-17(18)42-29-27(38)25(36)23(34)20(12-31)44-29)5-9-21(32)40-13-15-2-6-16(7-3-15)41-28-26(37)24(35)22(33)19(11-30)43-28/h2-10,19-20,22-31,33-38H,11-13H2,1H3/b9-5+/t19-,20-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1
4.3 InChlKey
OHEHXCOAADLDFL-JMTVWKGYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
