3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
0.4803 -1.4784 0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 2.6313 1.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 0.5693 0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 -2.4486 1.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -4.2268 -0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 -2.6091 -1.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 3.8703 0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 -4.9127 -1.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 3.6910 -2.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1255 3.6296 -1.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4756 -1.5585 1.2416 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7051 -2.3030 0.7157 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3183 -3.6852 0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2293 2.6282 -0.3464 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1292 -3.6000 -0.7677 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6744 1.9105 0.8826 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1261 2.8823 -1.3750 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9287 3.5829 -0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4772 2.8148 0.5181 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8165 -0.1331 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0025 -2.7604 -0.1751 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6212 3.5537 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 -1.8747 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 -2.2803 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 -0.7264 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 -1.5302 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 0.0238 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 -0.3782 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 0.4230 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2492 1.4959 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4838 2.7990 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 -2.0740 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1947 -1.7424 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 -4.3689 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0389 2.0480 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4438 -3.1849 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 1.8927 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 1.9359 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 4.6169 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 1.8364 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -0.1362 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8994 0.3521 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -3.2842 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5107 3.6996 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2680 4.5318 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9103 2.9904 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2296 -2.9452 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -5.1373 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 4.3384 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 -5.4117 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3877 3.2236 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 4.1039 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 -3.1837 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 -0.4085 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 -1.8560 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 0.9205 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0003 0.8552 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 -0.2393 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8336 1.1805 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 3.1684 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2523 3.5190 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 12 1 0 0 0 0
4 47 1 0 0 0 0
5 13 1 0 0 0 0
5 48 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 14 1 0 0 0 0
7 49 1 0 0 0 0
8 15 1 0 0 0 0
8 50 1 0 0 0 0
9 17 1 0 0 0 0
9 51 1 0 0 0 0
10 18 1 0 0 0 0
10 52 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 31 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3/t10-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1
4.3 InChlKey
DAELTTGCCPRYTP-ZLQZEYEISA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CC=C)O)O)O)O)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
