3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
2.1983 -2.3424 -0.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 1.8467 0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 -4.7917 0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 -3.8383 -2.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6068 0.9431 -1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9831 -1.0748 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 -0.5134 -2.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 0.5970 2.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7990 -1.0311 -2.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4653 -1.7304 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 -3.3041 1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 4.0295 -0.9286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 -0.8434 3.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 3.9954 -2.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 -4.0010 -0.7183 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5535 -3.0604 -1.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0405 1.0186 -0.5751 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7426 -0.4052 -0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5683 -3.2078 -0.0370 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7639 1.8624 -0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1545 -2.0218 -2.2551 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9247 -0.4016 1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3071 -1.3578 -1.5018 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7263 0.5419 1.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6533 -4.1146 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0414 3.3215 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 0.5977 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7513 0.8149 2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 0.5929 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 -0.1278 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 1.9803 1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 1.7409 -2.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 1.7315 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 1.2601 2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4784 0.0946 2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1498 2.2029 1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3465 2.8795 -2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8243 2.8746 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 1.7261 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4367 1.5155 2.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 -4.6855 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 -2.5729 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7912 1.4747 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 -0.9758 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 -2.5960 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 -2.4823 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0452 1.4705 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5563 -0.1249 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 -0.7608 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0096 0.1506 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 -4.6994 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 -4.7931 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7016 3.7814 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4919 3.4163 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 -4.1969 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8950 -4.2781 -2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9332 0.5778 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4588 -0.5954 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 -0.5926 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 -1.9917 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 -3.9006 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0156 4.9551 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 -0.2919 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 -1.0340 3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8724 2.7375 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3605 1.7445 -3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5296 3.1300 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 3.7638 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2534 1.9300 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9201 1.5170 3.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7453 -1.5814 3.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9232 4.6860 -2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 55 1 0 0 0 0
4 16 1 0 0 0 0
4 56 1 0 0 0 0
5 17 1 0 0 0 0
5 57 1 0 0 0 0
6 18 1 0 0 0 0
6 58 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 28 1 0 0 0 0
9 21 1 0 0 0 0
9 59 1 0 0 0 0
10 22 1 0 0 0 0
10 60 1 0 0 0 0
11 25 1 0 0 0 0
11 61 1 0 0 0 0
12 26 1 0 0 0 0
12 62 1 0 0 0 0
13 35 1 0 0 0 0
13 71 1 0 0 0 0
14 37 1 0 0 0 0
14 72 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
20 26 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 33 1 0 0 0 0
29 63 1 0 0 0 0
30 35 1 0 0 0 0
30 64 1 0 0 0 0
31 36 2 0 0 0 0
31 65 1 0 0 0 0
32 37 2 0 0 0 0
32 66 1 0 0 0 0
33 38 2 0 0 0 0
33 39 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
34 40 1 0 0 0 0
36 67 1 0 0 0 0
37 38 1 0 0 0 0
38 68 1 0 0 0 0
39 40 2 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(Z)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1-/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
4.3 InChlKey
HPSWAEGGWLOOKT-GSNCJTLYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C\C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
