3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
4.6900 2.2168 0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 3.4221 2.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 0.8709 -1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 -0.2687 0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 5.0716 -0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1418 -1.9121 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 -2.1695 -0.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9390 -4.9143 0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 -5.4759 -0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 -2.3036 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3363 -3.2819 1.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2572 2.0751 0.7844 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4398 2.7333 0.0222 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1733 3.1978 0.9025 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3055 4.2099 0.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8085 4.4672 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 0.7579 0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1999 2.9247 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3465 2.4825 -1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 1.6411 -1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3873 -1.5108 -0.2155 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4705 -2.5472 0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0411 -3.9449 -0.3635 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6329 -4.2756 0.1310 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6608 -3.1403 -0.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7243 -3.3948 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 -2.3755 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 -1.1575 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8557 -0.9934 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6758 0.1672 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0673 0.0728 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 1.3601 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8434 1.1714 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8364 2.4589 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2280 2.3645 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 1.8120 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 4.3653 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 5.3807 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5269 4.6133 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 0.4424 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6824 2.0660 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 2.7535 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8691 3.7768 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0157 3.0218 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 2.3578 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 4.1655 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 1.4980 -3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 5.9851 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -1.3947 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -2.5447 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -4.0451 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 -4.4577 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 -3.0171 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 -3.4662 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 -4.3216 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4563 -2.1651 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9168 -4.8380 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 -5.3204 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 -0.4474 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3747 -1.7531 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5642 -0.8493 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9816 1.4863 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9270 1.0982 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3578 3.3896 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8324 3.2203 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 45 1 0 0 0 0
2 14 1 0 0 0 0
2 46 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 48 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 56 1 0 0 0 0
8 23 1 0 0 0 0
8 57 1 0 0 0 0
9 24 1 0 0 0 0
9 58 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 27 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
29 60 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 35 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5S,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C24H30O11/c1-23(30)11-15(25)24(31)9-10-32-22(20(23)24)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)8-7-13-5-3-2-4-6-13/h2-10,14-15,17-22,25,27-31H,11-12H2,1H3/b8-7+/t14-,15+,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1
4.3 InChlKey
KIYJOXJZHKKVBS-PIMRTDLFSA-N
4.4 Canonical SMILES
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=CC=C4)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@@]1(C[C@@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=CC=C4)O)O)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
