3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
2.8336 0.5836 -1.9086 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 0.0889 -0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5522 -2.4743 0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 1.5367 0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7593 1.2213 -2.6429 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9949 -1.3125 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 2.3183 -1.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 4.0789 0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0247 0.7538 -2.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 2.8996 3.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 -1.5235 2.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5342 -1.2376 -2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 -1.0539 -0.0531 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4794 -1.0053 -0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5567 -1.2776 1.4326 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8462 -0.5097 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 -1.2896 2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 0.2509 -0.6069 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0025 -0.1742 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7635 -2.5606 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1973 0.5023 -2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 1.3343 -0.4712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0675 1.2874 -1.2508 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4373 -0.1623 -1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 2.5264 -0.9780 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0325 2.8018 0.5215 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6519 2.7819 1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7481 2.9380 2.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5115 -1.9333 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 -1.9267 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8483 -1.4393 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 -1.3874 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2093 -2.2120 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1063 -0.5129 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3712 -2.1618 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2682 -0.4626 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 -1.2870 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -1.8859 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 -2.0415 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 -0.4302 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 0.5689 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8893 -0.7168 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 -2.3137 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7820 -0.8375 3.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 1.0771 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5840 -2.7484 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 -3.4263 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5253 1.0375 -2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 2.1545 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6282 0.3790 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5228 3.4002 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 2.0555 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0188 3.5931 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 2.1116 3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 3.8874 2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 2.0224 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9600 -1.3426 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 1.5328 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0506 4.7498 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5154 -2.3142 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 2.9943 4.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9415 -1.0382 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 -2.9214 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 0.1392 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4709 -2.8091 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0625 0.2240 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1383 -0.5789 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 56 1 0 0 0 0
6 24 1 0 0 0 0
6 57 1 0 0 0 0
7 25 1 0 0 0 0
7 58 1 0 0 0 0
8 26 1 0 0 0 0
8 59 1 0 0 0 0
9 24 2 0 0 0 0
10 28 1 0 0 0 0
10 61 1 0 0 0 0
11 29 2 0 0 0 0
12 37 1 0 0 0 0
12 67 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 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
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
35 65 1 0 0 0 0
36 37 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,7S,7aS)-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
4.2 InChl
InChI=1S/C25H30O12/c26-9-17-20(29)21(30)22(31)25(36-17)37-24-19-13(4-7-15(19)16(11-35-24)23(32)33)10-34-18(28)8-3-12-1-5-14(27)6-2-12/h1-3,5-6,8,11,13,15,17,19-22,24-27,29-31H,4,7,9-10H2,(H,32,33)/b8-3+/t13-,15-,17-,19-,20-,21+,22-,24+,25+/m1/s1
4.3 InChlKey
MSTXUNFWAMGRBW-JVARUGHRSA-N
4.4 Canonical SMILES
C1CC2C(C1COC(=O)C=CC3=CC=C(C=C3)O)C(OC=C2C(=O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1C[C@H]2[C@@H]([C@H]1COC(=O)/C=C/C3=CC=C(C=C3)O)[C@@H](OC=C2C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
