3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-1.4562 2.1901 -1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 -2.1931 -1.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4779 3.1111 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9646 1.0381 1.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -1.5421 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1298 1.1717 0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0362 1.9420 -1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 -3.5874 -0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3535 -0.5673 0.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 0.9774 2.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7814 -2.5380 2.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0645 0.2816 -1.1205 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6907 0.6596 0.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5359 -0.0367 -0.8509 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2758 0.6631 0.0973 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0227 1.3461 -0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5388 -0.9446 -1.8024 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0464 1.8815 0.9460 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7153 -0.7165 -0.5031 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3030 1.4986 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 1.8523 0.9059 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0670 -0.9193 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 -1.2423 0.0408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8858 0.7630 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8535 1.8313 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2287 -0.9345 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5010 1.5305 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 -2.4407 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 0.5099 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 -0.3617 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8332 -1.8797 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5078 -2.1969 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5552 1.2988 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9851 -2.4459 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 -0.1769 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0291 -0.2879 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1412 -1.0548 -2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3848 1.8823 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 -1.5094 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 2.2105 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 1.2014 -3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 2.8655 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 -0.1510 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3828 -1.8832 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 -1.0808 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 0.0347 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7154 1.7636 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 1.8578 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 1.7642 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 2.8042 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1282 3.8328 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 1.4399 2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8969 -2.0701 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7423 -1.4707 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3275 -2.8501 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6856 -0.0657 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9268 1.0384 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8446 2.3304 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9884 0.6095 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 -1.5368 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2834 -2.7763 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2359 -3.2436 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 28 1 0 0 0 0
3 18 1 0 0 0 0
3 51 1 0 0 0 0
4 21 1 0 0 0 0
4 52 1 0 0 0 0
5 23 1 0 0 0 0
5 32 1 0 0 0 0
6 27 1 0 0 0 0
6 33 1 0 0 0 0
7 27 2 0 0 0 0
8 28 2 0 0 0 0
9 30 1 0 0 0 0
9 56 1 0 0 0 0
10 29 2 0 0 0 0
11 32 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 21 1 0 0 0 0
16 27 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 28 1 0 0 0 0
23 45 1 0 0 0 0
24 29 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
29 30 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 34 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S,3R,6R,13S,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
4.2 InChl
InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10?,12-,14-,15-,16?,17-,18+,21+,22-,23+/m1/s1
4.3 InChlKey
YDWODLQEUPYKGJ-MXCAVDODSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C[C@]2(C1C[C@@H]3[C@]45C2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)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
