3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-1.0553 3.5864 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 1.1167 -2.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0929 1.7702 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2959 0.2432 -0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 -0.1665 -1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2631 -1.8413 0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 4.8929 0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 5.2544 1.8049 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3260 -1.5667 -1.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0200 -4.4654 -1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8284 -4.9852 1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 0.7321 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 -2.3065 2.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7360 -1.7475 -0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1359 1.4446 -1.2521 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4222 2.6556 -0.5841 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9461 0.5303 -1.6469 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0345 0.6336 -0.4194 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1150 2.0989 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 0.8123 -0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2970 3.3577 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -0.9123 -2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5192 2.9168 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3755 -1.2085 -0.1611 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8577 4.6086 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1526 -2.2125 -1.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5546 -3.4408 -0.1960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1890 0.3430 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6585 -2.8812 1.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3666 -3.9959 0.5899 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4009 -3.3893 2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -0.1032 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 6.0951 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5602 -0.1083 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9210 -0.5386 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2850 -0.5737 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8098 -0.9004 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5731 -0.9819 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0979 -1.3084 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4795 -1.3492 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6120 -2.1094 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6530 1.7803 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 -0.0115 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 2.6667 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 2.1415 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 0.3655 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 -1.3941 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0536 -0.9576 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5553 -1.5138 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 3.1264 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 1.0900 -3.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 3.4294 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 -0.7600 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5645 -2.5137 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3914 -3.2027 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -2.4496 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6708 -4.4878 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 -3.7788 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6301 -4.1717 2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8625 -1.2917 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5667 -0.4337 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2540 -5.2347 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4410 -4.5561 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 6.9602 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9711 6.2069 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0516 6.0304 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4358 0.2105 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5984 -1.6175 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6207 -0.2764 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5258 -0.8751 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8667 -1.0073 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7509 -1.5803 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8150 -1.2592 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5669 -2.3994 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2393 -2.9812 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 50 1 0 0 0 0
2 17 1 0 0 0 0
2 51 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 28 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 33 1 0 0 0 0
8 25 2 0 0 0 0
9 26 1 0 0 0 0
9 60 1 0 0 0 0
10 27 1 0 0 0 0
10 62 1 0 0 0 0
11 30 1 0 0 0 0
11 63 1 0 0 0 0
12 28 2 0 0 0 0
13 31 1 0 0 0 0
13 68 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 61 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 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 69 1 0 0 0 0
37 39 2 0 0 0 0
37 70 1 0 0 0 0
38 40 2 0 0 0 0
38 71 1 0 0 0 0
39 40 1 0 0 0 0
39 72 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C27H34O14/c1-26(34)17(40-18(29)9-6-13-4-7-14(36-2)8-5-13)10-27(35)15(23(33)37-3)12-38-25(22(26)27)41-24-21(32)20(31)19(30)16(11-28)39-24/h4-9,12,16-17,19-22,24-25,28,30-32,34-35H,10-11H2,1-3H3/b9-6+/t16-,17+,19-,20+,21-,22-,24+,25+,26+,27+/m1/s1
4.3 InChlKey
DVQVHBAATHWQAS-OALRNCSFSA-N
4.4 Canonical SMILES
CC1(C(CC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC=C(C=C4)OC)O
4.5 lsomeric SMILES
C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC)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
