3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
3.7275 -0.5604 -0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 -0.5492 -0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8273 -4.6368 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1762 -3.0595 0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -3.1238 0.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9280 1.0736 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3314 1.8210 -1.9917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 5.1876 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 6.7661 1.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2205 -3.3661 1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9449 -3.2837 -1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7808 -3.2779 0.4366 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0267 -2.5676 -0.0928 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5041 -2.6185 -0.0852 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9208 -1.0554 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5473 -1.1014 0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0985 -0.3141 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9763 0.6466 0.1008 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3937 1.6466 -0.9244 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0817 0.3054 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 3.0174 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 3.4718 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 3.7909 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -0.3076 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6183 4.7370 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 5.0561 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 5.5290 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2378 -0.8187 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4442 -1.4514 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2568 -2.1096 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 -1.4095 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4339 -2.7265 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9843 -2.0264 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7977 -2.6848 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7837 -3.3051 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1443 -2.8046 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 -2.8769 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8956 -0.8097 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -0.8718 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1453 -0.4747 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0525 -0.6116 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8750 1.1337 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 1.1823 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6555 -5.0222 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9614 -2.7888 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.9011 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1165 1.2159 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 -0.3819 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0764 1.3327 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5609 0.9369 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0299 2.8591 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0103 3.4417 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 5.6636 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 6.0782 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1894 7.1670 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 -2.1468 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 -0.8998 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2560 -1.9864 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9911 -3.7338 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0335 -3.1527 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 44 1 0 0 0 0
4 13 1 0 0 0 0
4 45 1 0 0 0 0
5 14 1 0 0 0 0
5 46 1 0 0 0 0
6 17 1 0 0 0 0
6 49 1 0 0 0 0
7 19 1 0 0 0 0
7 50 1 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 27 1 0 0 0 0
9 55 1 0 0 0 0
10 32 1 0 0 0 0
10 59 1 0 0 0 0
11 34 1 0 0 0 0
11 60 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 26 2 0 0 0 0
23 52 1 0 0 0 0
24 28 3 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C23H26O11/c24-10-18-20(30)21(31)22(32)23(34-18)33-17(19(29)12-5-7-14(26)16(28)9-12)3-1-2-11-4-6-13(25)15(27)8-11/h4-9,17-32H,3,10H2/t17-,18-,19-,20-,21+,22-,23-/m1/s1
4.3 InChlKey
STEZVHWESYNLGU-XRWAXFQNSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C#CCC(C(C2=CC(=C(C=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C#CC[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
