3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 1 0 0 0 0 0999 V2000
-4.1635 -1.1380 1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6093 -0.5462 -1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7341 -0.2291 2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 -2.8067 -0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5196 2.6332 -1.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1366 0.4567 0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -3.7693 -0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2838 -0.3871 2.6989 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7917 -0.4134 0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1321 0.9456 0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8793 -0.4687 0.1901 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6626 0.8001 -0.3040 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0458 -1.7118 0.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4637 -0.4879 -0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6705 -1.7367 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3441 0.7723 -0.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7983 2.1024 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 1.9935 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3000 -0.4791 0.6966 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5085 -1.6410 -0.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1416 1.7919 1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 0.3521 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9838 1.7284 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 0.9791 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 -0.9906 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0238 0.4676 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4342 1.4568 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 1.3274 -0.8253 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1606 0.7866 -0.4485 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7544 1.6963 -2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 -3.8039 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2535 1.8068 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5558 1.2866 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 -4.9681 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2925 0.1287 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5720 0.4477 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7746 1.7961 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7982 -0.1785 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7879 -0.4192 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 0.6557 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5970 -2.6188 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 -1.8726 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1553 -2.6161 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 2.4245 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 2.9249 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3242 1.9365 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1993 2.9153 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6333 -1.4930 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 -1.8987 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 1.3817 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8648 2.8345 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1329 1.8354 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 0.1301 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 1.8629 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 1.1306 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7078 -1.5263 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0945 0.3230 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2332 -0.3464 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0081 2.1038 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 2.2336 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9025 0.7212 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3882 -0.1314 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 1.9426 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 0.8727 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 2.5781 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 2.7687 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3579 1.9780 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 -4.6562 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 -5.3625 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 -5.7579 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7091 1.5885 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7156 2.8846 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8378 1.3512 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0824 0.3462 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6546 -0.1775 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6096 -1.2292 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 58 1 0 0 0 0
3 19 1 0 0 0 0
3 61 1 0 0 0 0
4 20 1 0 0 0 0
4 31 1 0 0 0 0
5 23 2 0 0 0 0
6 29 1 0 0 0 0
6 35 1 0 0 0 0
7 31 2 0 0 0 0
8 35 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 26 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 2 0 0 0 0
22 28 1 0 0 0 0
23 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 57 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 36 2 0 0 0 0
33 37 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,6S,7R,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate
4.2 InChl
InChI=1S/C30H38O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,12,16,18,20-21,23-25,33,35H,9-11,13H2,1-6H3/t16-,18-,20+,21+,23-,24-,25+,27+,28-,29-,30+/m0/s1
4.3 InChlKey
PLPXOWZTDPJPHC-ISIACCJKSA-N
4.4 Canonical SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=C[C@@H]([C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)OC(=O)C)C
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
