3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-3.6005 -0.1352 0.7272 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 -1.4862 -1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2561 0.4007 -1.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4175 2.1828 1.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9361 -0.4761 -2.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 1.2460 2.9476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3613 -1.7998 -0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 -3.6496 1.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4916 2.8817 -0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -2.0042 1.8404 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8904 0.7117 -0.7853 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7619 0.9618 0.7173 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0020 -0.4498 -1.2310 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2904 1.0493 1.1294 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5804 -0.3024 -0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1343 1.1817 2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 -1.5486 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 -0.5341 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0774 0.2828 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6432 -0.5943 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 -1.9270 -0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1354 -2.5615 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 -0.6343 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6912 1.6793 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 -1.6789 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 -2.6267 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 3.1753 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 3.7809 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9805 2.5996 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 2.7735 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6164 0.4036 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 -2.7913 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5025 -1.8294 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 1.7186 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6614 1.6207 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2663 0.1591 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4348 -1.4070 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 1.9138 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 0.5640 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5491 0.3075 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6203 2.0868 3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4853 -0.4144 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9685 2.9035 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5535 0.3661 -2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6772 1.3251 3.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0958 0.0123 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5156 -0.6365 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4528 -0.2491 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 0.3591 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9533 -2.4326 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 0.1809 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8473 -3.3025 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7545 1.6379 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6285 2.1367 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0692 2.4018 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 3.9577 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 4.5492 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 4.2969 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 2.3170 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 3.3242 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8569 -3.7702 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4246 -2.9440 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1689 -2.3358 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 0.0601 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 2.0678 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 -3.6483 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 12 1 0 0 0 0
4 43 1 0 0 0 0
5 13 1 0 0 0 0
5 44 1 0 0 0 0
6 16 1 0 0 0 0
6 45 1 0 0 0 0
7 21 1 0 0 0 0
7 33 1 0 0 0 0
8 26 1 0 0 0 0
8 66 1 0 0 0 0
9 29 2 0 0 0 0
10 33 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
21 32 1 0 0 0 0
21 50 1 0 0 0 0
22 26 2 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 31 1 0 0 0 0
24 29 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 33 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
30 34 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 34 2 0 0 0 0
31 64 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
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,12E)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
4.2 InChl
InChI=1S/C24H32O10/c1-13-6-5-9-15(26)8-4-2-3-7-14-10-16(11-17(27)19(14)23(31)32-13)33-24-22(30)21(29)20(28)18(12-25)34-24/h3,7,10-11,13,18,20-22,24-25,27-30H,2,4-6,8-9,12H2,1H3/b7-3+/t13-,18+,20+,21-,22+,24+/m0/s1
4.3 InChlKey
WHIQFPVDPPLAOJ-OXSMSNKNSA-N
4.4 Canonical SMILES
CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)C(=O)O1
4.5 lsomeric SMILES
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(=O)O1
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
