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
-1.5007 0.8646 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 -0.1889 -0.9385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2202 2.4498 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 -2.7417 1.8945 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5953 2.8387 2.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -1.2282 1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 5.5483 1.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9818 6.0220 -0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 -4.8087 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2694 -3.6055 -1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6687 3.9722 -3.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 0.8698 2.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6967 -2.2270 -2.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0027 -0.7750 -1.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5592 -1.5362 0.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3882 -2.8068 0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3859 -0.2509 0.3290 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9166 -3.2898 1.5757 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1496 -1.7833 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 -2.7408 2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 -2.5638 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1983 2.0978 0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4707 3.1677 1.0786 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0647 4.5545 0.8313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0442 -1.0280 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 4.8311 -0.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9280 3.6666 -1.3612 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6577 -1.3487 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 -3.6952 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 3.8668 -2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0599 -0.1943 1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9610 -6.0084 -1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2495 -0.5843 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2804 0.2663 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5199 -0.0099 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 -0.9963 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6612 0.7220 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6934 -1.2577 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8345 0.4606 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8507 -0.5293 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 -1.5132 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 -3.5524 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 -0.1621 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 -4.3815 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7899 -3.0702 3.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 1.9994 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3987 3.1616 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 4.6707 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 5.0047 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 -1.3778 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 0.0308 2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9586 3.5675 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 -1.1431 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0921 -1.7915 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 2.9964 -3.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 4.7620 -3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 2.8350 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3258 5.4562 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8665 6.3111 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 4.0878 -4.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2451 -6.8224 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1610 -5.8983 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8801 -6.2498 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 -1.5714 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2422 1.2342 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6344 -1.5694 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6648 1.4953 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7291 1.0353 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5886 -2.2723 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6974 -0.1765 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 28 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 54 1 0 0 0 0
5 23 1 0 0 0 0
5 57 1 0 0 0 0
6 25 1 0 0 0 0
6 31 1 0 0 0 0
7 24 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 29 1 0 0 0 0
9 32 1 0 0 0 0
10 29 2 0 0 0 0
11 30 1 0 0 0 0
11 60 1 0 0 0 0
12 31 2 0 0 0 0
13 38 1 0 0 0 0
13 69 1 0 0 0 0
14 40 1 0 0 0 0
14 70 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 25 1 0 0 0 0
20 45 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 34 2 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 65 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 66 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,4aR,5R,7aR)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C26H30O14/c1-36-24(35)13-10-38-25(40-26-23(34)22(33)21(32)17(8-27)39-26)19-12(7-16(30)20(13)19)9-37-18(31)5-3-11-2-4-14(28)15(29)6-11/h2-7,10,16-17,19-23,25-30,32-34H,8-9H2,1H3/b5-3+/t16-,17-,19+,20-,21-,22+,23-,25-,26+/m1/s1
4.3 InChlKey
LLNDGETZUXLFQJ-GEIFZCKHSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C2C1C(C=C2COC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1[C@@H](C=C2COC(=O)/C=C/C3=CC(=C(C=C3)O)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
