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
-1.2311 -2.4255 -1.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6185 1.8628 -0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 -2.9789 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 -2.8087 1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 -0.2836 0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7323 -1.3323 1.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 2.2174 0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 0.5906 2.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6099 0.6123 -1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 -0.4071 -1.0913 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2370 -0.7943 -0.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6135 0.0165 -0.1095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2675 -0.8957 -0.6455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2503 -2.3171 -0.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0655 1.0778 -1.4216 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2923 1.5422 -0.3319 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3100 -2.4481 -0.4441 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5992 -1.2471 -2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 -2.9879 0.2229 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4312 1.7488 -1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7609 -0.0673 0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3315 -0.0368 1.2823 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5829 -0.5117 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 2.4338 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 -2.9973 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6400 1.4228 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5624 0.8589 1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 2.1112 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5452 3.7415 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 0.1057 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4084 -0.2249 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1521 0.9465 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1668 2.1812 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 1.2944 2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8603 -0.6110 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9106 -0.7352 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5066 1.2228 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 1.8706 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 -2.8824 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 -0.7424 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2332 -1.5484 -2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 -4.0695 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 1.3924 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 2.8193 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 -0.3279 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 0.3309 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5509 -0.0013 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -0.3690 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8096 -1.5736 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 -4.0928 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 -2.7148 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -2.6600 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1758 -3.9260 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 -3.4625 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4401 2.7482 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 -1.6740 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4467 4.3265 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 3.5717 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6859 4.3558 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4258 -1.1117 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9143 -0.5228 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1866 0.6328 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 2.6032 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7931 2.9654 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5810 1.9372 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5105 1.7405 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4061 0.4065 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 2.0199 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 53 1 0 0 0 0
4 19 1 0 0 0 0
4 54 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 22 1 0 0 0 0
6 56 1 0 0 0 0
7 26 2 0 0 0 0
8 27 2 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 16 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 21 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
22 27 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 29 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
27 28 1 0 0 0 0
28 55 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 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
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C25H34O9/c1-10(2)6-16(27)34-18-17-12(4)19(28)25(31)22-23(5)13(11(3)7-14(26)20(23)29)8-15(33-21(18)30)24(17,22)9-32-25/h7,10,12-13,15,17-20,22,28-29,31H,6,8-9H2,1-5H3/t12-,13+,15-,17-,18-,19-,20-,22-,23-,24+,25+/m1/s1
4.3 InChlKey
XYGCQTNZODZWCL-RWTXECNMSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(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
