3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-6.3939 2.6904 0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 -0.7217 -1.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 1.3557 -0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8711 0.2521 0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7839 -2.0344 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6634 2.3291 -2.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 0.0885 -0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 2.5605 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5150 -3.5038 -1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -1.9576 2.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 2.0127 0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1546 -2.1004 -0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 0.9915 -0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1700 1.9827 0.9512 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9943 -0.0966 0.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3979 1.0757 2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0577 -0.1945 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 0.3686 -0.3112 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6694 -1.3875 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0864 3.0205 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 -1.6019 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2646 0.7972 -0.8031 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3094 1.9133 -1.2259 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6806 -2.4430 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1428 1.4353 -1.2171 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4800 0.7138 0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4250 -0.3471 0.4101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6763 -0.9997 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8706 -2.9657 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8258 0.8583 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0484 0.0456 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2471 0.5809 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5327 -0.1214 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5645 -1.5151 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7181 0.6072 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7816 -2.1800 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9352 -0.0576 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9670 -1.4513 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1775 1.4733 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9587 0.2777 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0321 1.5399 2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 0.8051 2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5429 -1.0808 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0995 -0.2549 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2471 -0.0244 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 3.6278 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 2.5671 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3895 3.7149 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5816 3.2459 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2477 -2.4913 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2633 0.0122 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4302 2.7877 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 0.7925 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 1.4434 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 -1.1386 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 -0.2587 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 -1.5030 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5592 1.5670 -3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 3.1565 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6880 -2.5190 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2210 -3.1652 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5629 -3.8934 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 -2.3567 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -0.9613 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3204 1.6070 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6701 -2.1240 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7121 1.6939 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8011 -3.2659 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8517 0.5215 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8690 -1.4423 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 49 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 23 1 0 0 0 0
6 58 1 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
8 25 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 63 1 0 0 0 0
11 30 2 0 0 0 0
12 38 1 0 0 0 0
12 70 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 39 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 19 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
20 48 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 65 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 66 1 0 0 0 0
35 37 2 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,7S,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C26H32O12/c1-26(33)10-9-15-16(23(32)34-2)12-35-24(19(15)26)38-25-21(31)20(30)22(17(11-27)36-25)37-18(29)8-5-13-3-6-14(28)7-4-13/h3-8,12,15,17,19-22,24-25,27-28,30-31,33H,9-11H2,1-2H3/b8-5+/t15-,17-,19-,20-,21-,22-,24+,25+,26+/m1/s1
4.3 InChlKey
FGEXYXJRRAKWIL-KPFFXFJGSA-N
4.4 Canonical SMILES
CC1(CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)O)O)O
4.5 lsomeric SMILES
C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)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
