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
2.0865 -1.5919 -0.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 0.4049 -2.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1038 1.8173 0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 0.4936 0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 -1.6185 -0.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7930 -0.2553 0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9534 -1.8500 -1.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8395 2.4628 0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 -2.1609 1.5898 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6530 2.9548 1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8603 -0.9109 1.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5664 -0.0677 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 0.4709 -0.8816 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7556 0.7597 -0.9456 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2267 -0.6349 -1.3416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2975 -0.9303 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 1.4713 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1803 1.2853 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 -0.8989 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5708 1.0607 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6468 -1.4155 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 -0.6253 -2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5466 0.1984 -0.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5671 -0.9731 -0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0194 1.3057 0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1425 -0.4911 -0.4740 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5748 1.6628 0.4260 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9995 -1.6584 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 -1.3849 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0567 0.2572 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 -0.8684 -1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4267 1.4831 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 2.6822 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3984 -0.1239 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7685 1.1020 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2543 0.2984 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 -2.4124 2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9200 -1.2986 2.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5104 1.4687 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -0.7884 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 -1.5383 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2836 -0.9171 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 1.5893 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 2.4639 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 2.1241 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 0.5250 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5547 -0.1342 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1229 -1.6142 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7648 0.5882 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8735 -0.2236 -3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6020 -1.5598 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0856 0.9834 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0874 -0.0692 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 2.0843 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4582 2.1379 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3508 -0.0327 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2487 -0.6657 -2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 2.1113 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5544 3.6182 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9657 2.2817 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4244 1.4385 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6291 -0.6243 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9289 -1.3479 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7768 2.7650 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2970 3.5998 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6634 -3.1828 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8473 -2.8079 3.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 -1.4896 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0040 0.3161 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4574 -1.9219 3.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1180 -1.9171 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 -0.4331 3.4986 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 13 1 0 0 0 0
2 47 1 0 0 0 0
3 18 1 0 0 0 0
3 55 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 23 1 0 0 0 0
6 62 1 0 0 0 0
7 24 1 0 0 0 0
7 63 1 0 0 0 0
8 25 1 0 0 0 0
8 64 1 0 0 0 0
9 28 1 0 0 0 0
9 37 1 0 0 0 0
10 33 1 0 0 0 0
10 65 1 0 0 0 0
11 34 1 0 0 0 0
11 38 1 0 0 0 0
12 36 1 0 0 0 0
12 69 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 30 2 0 0 0 0
20 32 1 0 0 0 0
21 28 1 0 0 0 0
21 48 1 0 0 0 0
22 31 2 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 33 1 0 0 0 0
27 54 1 0 0 0 0
28 29 2 0 0 0 0
29 31 1 0 0 0 0
30 34 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 35 2 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-[(2R,3R,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H34O12/c1-34-18-7-13(3-5-16(18)29)9-26(33)12-36-24(15(26)10-27)14-4-6-17(19(8-14)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24+,25-,26-/m1/s1
4.3 InChlKey
OXHVZEZYYQQCRJ-CKVJHJBGSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C[C@]2(CO[C@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)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
