3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
2.7544 0.2275 -0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 3.7938 -1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 -1.6395 -1.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 0.3683 -2.4170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8173 3.0044 0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 3.1596 -2.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8865 -1.4543 0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4437 -2.5372 2.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 -4.0633 1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 2.7218 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7845 -0.5586 -0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 0.6410 2.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 -1.7066 2.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 1.0121 -0.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8819 -1.0936 0.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5139 1.2143 -1.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9940 1.3610 -1.5143 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1912 2.5323 -0.9794 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6351 2.7543 -2.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9423 -0.5097 -0.6390 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5849 -0.9476 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2115 3.5140 -0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7480 -2.0308 1.3586 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4515 -3.1814 0.3961 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8556 -2.6367 -0.9094 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8687 2.9305 -2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 -3.7315 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 3.8786 1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 -0.5269 -1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 3.3073 2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 -1.4697 -2.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 1.9722 2.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -2.0316 -2.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 1.9164 2.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5698 0.7941 2.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 0.6825 2.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 -0.4397 2.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 -1.7825 -1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4605 -0.4956 2.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 -0.4901 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4817 -2.8392 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4476 -0.2543 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4510 -2.6033 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9341 -1.3109 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 -2.8622 2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0458 1.4108 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 0.8555 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5591 1.2364 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0220 2.3478 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1086 2.9210 -3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6682 0.1197 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7100 -0.1000 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 4.4721 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -1.6041 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3682 -3.7505 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 -2.1996 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2711 2.2266 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0952 3.9512 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0014 -4.5165 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2730 -3.3095 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6417 -4.1859 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 2.5598 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4078 -0.7234 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6231 -1.7860 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 -3.5741 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 4.8577 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 4.0131 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 2.8285 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 4.0160 3.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 3.1848 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0493 -1.6709 -3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 -2.7375 -3.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1456 2.8360 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 0.8240 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -1.3131 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 0.3420 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1135 -3.8515 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9103 1.5498 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8202 -3.4353 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 -2.9591 3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -2.8842 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8948 -3.7350 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0958 -1.9384 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2985 2.4392 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9048 0.7691 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8161 1.3780 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 18 1 0 0 0 0
6 62 1 0 0 0 0
7 21 1 0 0 0 0
7 63 1 0 0 0 0
8 23 1 0 0 0 0
8 64 1 0 0 0 0
9 24 1 0 0 0 0
9 65 1 0 0 0 0
10 26 1 0 0 0 0
10 68 1 0 0 0 0
11 29 2 0 0 0 0
12 36 1 0 0 0 0
12 78 1 0 0 0 0
13 39 1 0 0 0 0
13 45 1 0 0 0 0
14 42 1 0 0 0 0
14 46 1 0 0 0 0
15 44 1 0 0 0 0
15 83 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
19 26 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 33 2 0 0 0 0
31 71 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 38 1 0 0 0 0
33 72 1 0 0 0 0
34 36 1 0 0 0 0
34 73 1 0 0 0 0
35 37 2 0 0 0 0
35 74 1 0 0 0 0
36 39 2 0 0 0 0
37 39 1 0 0 0 0
37 75 1 0 0 0 0
38 40 2 0 0 0 0
38 41 1 0 0 0 0
40 42 1 0 0 0 0
40 76 1 0 0 0 0
41 43 2 0 0 0 0
41 77 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6-/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
4.3 InChlKey
WLWAYPFRKDSFCL-LDMHTXDHSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C\C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)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
