3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-0.3248 1.8794 -1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 -0.0129 1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 0.3934 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5462 -2.1255 0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 2.1676 1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5372 3.6023 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7315 -0.4427 -1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6953 1.5014 0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 3.8917 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1879 -2.2968 1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5616 1.1280 -3.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 2.6366 1.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 -3.9791 -1.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -1.7117 -2.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5103 -0.5303 2.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7772 3.1823 0.5781 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1393 3.3590 -0.9007 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9341 -0.7678 -0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8129 0.4948 0.7321 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3117 2.7707 0.7351 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7265 2.1233 -1.7095 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8776 -1.7938 0.2786 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3707 1.0181 0.7398 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0710 1.6137 -0.1980 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4849 -1.1514 0.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9772 2.3033 -3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 2.2019 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 -0.7457 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 -2.0149 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 -0.8582 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 -1.7902 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 -3.0594 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4068 -2.9470 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6942 -1.6740 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 -1.4770 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 -1.3378 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2382 -1.1261 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0516 -0.6480 1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5247 -1.4033 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1513 -0.4471 2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6243 -1.2024 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4376 -0.7243 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9880 4.1150 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6117 4.2381 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9473 -1.1748 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1114 0.2489 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1197 2.4640 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2845 1.2392 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 -2.6479 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0616 1.3424 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 1.5710 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 -0.8259 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3915 3.1395 -3.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0378 2.4725 -3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8540 3.0366 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4218 1.9084 2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 2.1080 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7365 4.3986 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8393 -1.2614 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5943 1.1309 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 4.5961 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0668 -2.7099 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9484 -0.0599 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -3.9602 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7285 1.2645 -4.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 3.3865 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 -3.7744 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5402 -1.4776 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 -1.3738 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 -0.4000 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6887 -1.7776 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 -0.0706 3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6213 -1.4226 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3198 -0.7728 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 16 1 0 0 0 0
5 57 1 0 0 0 0
6 17 1 0 0 0 0
6 58 1 0 0 0 0
7 18 1 0 0 0 0
7 59 1 0 0 0 0
8 19 1 0 0 0 0
8 60 1 0 0 0 0
9 20 1 0 0 0 0
9 61 1 0 0 0 0
10 22 1 0 0 0 0
10 62 1 0 0 0 0
11 26 1 0 0 0 0
11 65 1 0 0 0 0
12 27 1 0 0 0 0
12 66 1 0 0 0 0
13 33 1 0 0 0 0
13 67 1 0 0 0 0
14 34 2 0 0 0 0
15 42 1 0 0 0 0
15 74 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 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 55 1 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 32 2 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 68 1 0 0 0 0
36 37 1 0 0 0 0
36 69 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
41 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
4.2 InChl
InChI=1S/C27H32O15/c28-9-17-20(33)22(35)24(37)26(41-17)39-13-7-15(32)19(14(31)6-3-11-1-4-12(30)5-2-11)16(8-13)40-27-25(38)23(36)21(34)18(10-29)42-27/h1-8,17-18,20-30,32-38H,9-10H2/b6-3+/t17-,18+,20-,21+,22-,23+,24+,25-,26-,27-/m0/s1
4.3 InChlKey
QTLVRDBUJNNTDS-ISPSKRJWSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@@H](O4)CO)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
