3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 76 0 1 0 0 0 0 0999 V2000
0.3290 2.6137 0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 0.3392 -0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 -0.0092 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 -2.0457 0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8513 1.4515 2.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4777 0.1901 -2.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2527 4.0950 -0.9055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6608 0.5138 -2.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2965 -3.6476 -1.4171 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 -1.9956 0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 1.4751 1.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 -4.1143 2.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 1.6086 0.1619 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3388 0.8322 -0.8731 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8350 -0.4849 0.6872 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0661 -1.2580 -0.3948 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0248 0.6876 1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4498 -0.3415 -1.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3553 3.8199 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 4.7918 0.8888 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6186 0.2289 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2398 -3.2239 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -0.8722 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 5.8220 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 5.4802 1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 -0.3014 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 -3.9378 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3320 -0.2346 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7572 5.1744 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8918 0.0607 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4655 -3.6857 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 0.7337 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6657 -1.0350 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -4.7273 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5137 -0.6178 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 -1.6915 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 -5.5593 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8737 -0.1350 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 2.0803 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 1.5458 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 -1.1505 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 -1.9117 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 0.3107 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -0.9390 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 0.8490 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 0.7139 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 4.2212 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 6.4291 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 6.5092 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 6.0479 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 4.7461 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 6.1703 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 4.5438 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1749 4.5596 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 5.9476 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 -0.3276 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0333 -0.3272 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 -2.6172 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 -4.2058 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0533 0.8999 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7962 1.7004 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 0.3530 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 -1.2171 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 -4.8068 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5284 -1.3442 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7863 -1.2183 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9923 -1.6611 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 -2.7467 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2061 -5.1500 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 -5.6341 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 -6.5788 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8548 0.7068 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4385 -0.9514 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4165 0.1926 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 1.6738 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 -3.9059 3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 17 1 0 0 0 0
5 45 1 0 0 0 0
6 18 1 0 0 0 0
6 46 1 0 0 0 0
7 19 2 0 0 0 0
8 21 2 0 0 0 0
9 22 2 0 0 0 0
10 23 2 0 0 0 0
11 30 1 0 0 0 0
11 75 1 0 0 0 0
12 31 1 0 0 0 0
12 76 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 30 1 0 0 0 0
26 33 2 0 0 0 0
27 31 1 0 0 0 0
27 34 2 0 0 0 0
28 32 1 0 0 0 0
28 35 2 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 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 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 36 1 0 0 0 0
33 63 1 0 0 0 0
34 37 1 0 0 0 0
34 64 1 0 0 0 0
35 38 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3R,4R,5R,6R)-2,5-dihydroxy-3-[(E)-2-(hydroxymethyl)but-2-enoyl]oxy-6-(2-methylbutanoyloxy)-4-[(E)-2-methylbut-2-enoyl]oxycyclohexyl] (E)-2-(hydroxymethyl)but-2-enoate
4.2 InChl
InChI=1S/C26H38O12/c1-7-13(5)23(31)35-19-17(29)20(36-24(32)14(6)8-2)22(38-26(34)16(10-4)12-28)18(30)21(19)37-25(33)15(9-3)11-27/h7,9-10,14,17-22,27-30H,8,11-12H2,1-6H3/b13-7+,15-9+,16-10+/t14?,17-,18+,19+,20+,21+,22-/m0/s1
4.3 InChlKey
NALJGMQGHCAGNO-DIYOHWKOSA-N
4.4 Canonical SMILES
CCC(C)C(=O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H]([C@@H]1OC(=O)/C(=C/C)/CO)O)OC(=O)/C(=C/C)/CO)OC(=O)/C(=C/C)/C)O
4.5 lsomeric SMILES
-
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
