3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-5.6830 0.4758 0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 1.6936 0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0847 -1.7057 -1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9759 -0.4838 -0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 -1.1954 -2.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 2.1763 1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7051 -0.7906 1.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4035 -2.8650 0.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5143 0.0518 -0.4516 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9729 0.2699 -0.2054 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5606 1.7282 0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2701 0.6259 0.7788 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8891 -1.4596 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 2.2543 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9405 2.0888 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 -0.2803 -1.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4024 -1.7036 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0020 0.6859 -1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0707 -0.9020 0.6778 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5510 2.7762 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4157 0.1389 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5880 -0.9643 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 1.0258 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4889 -0.4505 -1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 1.3771 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2533 -0.0860 1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0817 -2.4068 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 0.7383 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 -0.1095 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 1.0930 -0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4204 -0.1632 0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2541 1.7981 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8394 0.1238 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9828 1.1076 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9432 -0.4435 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 -2.1495 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0360 -1.4072 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 -2.6627 2.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7549 -0.3341 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9737 0.0649 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 -1.9823 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 -1.9280 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 1.7249 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 3.3087 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5053 2.4265 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 2.7302 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3072 0.0664 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8273 -1.4473 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5686 -2.7778 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 1.7545 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0824 0.5754 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 0.2162 -2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7618 -1.3055 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 2.3841 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 3.1811 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9210 3.6301 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6531 -2.0337 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3454 -0.1545 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9541 -0.3805 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0119 0.9730 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1780 -2.4383 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7860 -3.0150 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7212 -2.8858 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9458 -0.5254 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 -0.5852 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6334 1.8080 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4331 -0.8389 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4012 1.1186 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 2.6348 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2347 2.2112 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7182 2.1182 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3368 0.8265 2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0079 1.1478 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9095 -0.1747 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3728 -2.3813 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1043 -1.5517 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7772 -1.0444 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4079 -2.2635 3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 -2.3795 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 -3.7541 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 57 1 0 0 0 0
4 22 1 0 0 0 0
4 64 1 0 0 0 0
5 24 2 0 0 0 0
6 25 2 0 0 0 0
7 31 1 0 0 0 0
7 36 1 0 0 0 0
8 36 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 21 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 37 1 0 0 0 0
35 74 1 0 0 0 0
36 38 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z,2S,3S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate
4.2 InChl
InChI=1S/C30H42O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h9,14,16,20-21,24-25,27,34-35H,10-13H2,1-8H3/b15-9-/t16-,20+,21+,24+,25+,27+,29-,30+/m0/s1
4.3 InChlKey
CGFWCZMBHASRBJ-LAAOLVCZSA-N
4.4 Canonical SMILES
C/C=C(/C)\[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)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
