3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
0.8012 2.7703 -0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 -2.6404 -1.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 -1.3331 -1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -2.1635 0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0216 3.8782 -2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 -1.6284 -0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 -0.3709 1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5658 -0.2497 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 0.6468 0.3453 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8576 -0.3329 -0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3753 0.8752 -0.6805 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2487 -0.4073 0.4738 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4219 2.0185 0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7539 1.0344 0.8441 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0479 -0.4552 -1.1679 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1558 -1.6922 -0.5948 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6867 1.9059 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0059 -1.5095 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8129 0.1333 1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 1.7251 -1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 0.9930 1.6539 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1844 -1.3659 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3874 -0.9029 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 -0.2321 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 -1.0199 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 2.9037 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 0.0418 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7901 -0.8167 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0181 -0.1195 0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7347 2.3777 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3080 -0.3082 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 -0.4642 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3624 -0.2977 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3884 -2.9936 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 0.0829 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 1.5268 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2965 2.6489 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9932 1.5376 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 -2.1590 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 1.5333 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0805 2.9204 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -1.2392 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 -2.4856 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 -0.9016 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1117 0.1902 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6623 0.7569 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7885 2.1294 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3570 1.1189 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8818 0.6375 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7020 -2.3175 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1736 -1.6378 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6495 -0.9225 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 -0.0694 -3.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6655 -1.1015 -2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 0.6513 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0973 0.0679 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 -2.9383 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7617 0.9373 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7149 2.3142 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8801 2.8368 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1270 3.0550 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3632 -1.2640 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4976 0.5210 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0848 -1.4667 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 0.2505 2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6070 -3.3026 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0909 -3.2269 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2795 -3.5872 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 26 1 0 0 0 0
2 16 1 0 0 0 0
2 57 1 0 0 0 0
3 23 2 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 28 1 0 0 0 0
6 34 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 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 16 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 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
19 46 1 0 0 0 0
20 26 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 27 1 0 0 0 0
21 30 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 28 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 29 1 0 0 0 0
27 28 2 0 0 0 0
27 56 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,9R,13R,14R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-(5-oxooxolane-3-carbonyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
4.2 InChl
InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3/t12?,13?,14?,15?,17-,18+,21?,24+,25-,26+/m0/s1
4.3 InChlKey
BIJFTRIMTHYJOV-RKLJHHTFSA-N
4.4 Canonical SMILES
CC1C=C(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C(C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)C5CC(=O)OC5)O)C)C)OC
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
