3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
-2.1858 2.4144 1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2215 1.7763 -0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 2.3410 -0.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3673 -2.3541 0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1523 -0.4737 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1594 -1.4909 -1.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 3.8292 -1.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2913 -2.1890 0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 -1.0827 -1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 4.6109 -0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -4.0207 1.6969 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 -3.7250 -1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5007 1.4639 0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0216 1.2448 1.1507 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5248 -0.1551 0.6805 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3486 0.2416 0.2324 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1194 -0.4765 0.9060 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0735 2.7939 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9025 2.3385 0.5646 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4553 -1.3091 1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9428 -0.9212 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 0.8068 0.4728 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3605 2.1421 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8616 0.6276 0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0406 1.3690 2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4834 -1.7359 -0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1309 -0.1214 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3923 2.8527 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5467 0.8339 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 -0.8897 2.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9065 -2.2849 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8807 -0.4698 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2749 1.7355 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9268 1.3651 2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8934 -1.2318 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0073 3.5517 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6111 -3.6108 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 -0.7988 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4089 -1.3440 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 -2.5819 -2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3268 -1.8506 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 3.4023 -2.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1995 -4.4462 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 -2.1772 -3.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 -0.0995 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4129 3.6194 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 3.3076 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 -1.6898 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5647 -1.7990 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 -0.6376 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8924 0.8236 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4596 2.2378 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 2.9714 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0305 0.9406 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 2.3507 3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 1.2874 3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6824 0.6189 3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 -2.5686 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 0.6239 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5893 -1.0871 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 -0.1877 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -1.2261 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 -0.0792 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -1.7274 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 -3.1090 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1789 -2.6991 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3618 1.6176 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 1.4678 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0375 2.7947 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6861 2.4248 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 0.8008 2.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0054 1.2544 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 -0.3326 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 -1.4890 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9911 -2.4388 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 4.3744 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 3.0455 -3.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 2.7086 -3.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2221 -4.7218 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 -3.8963 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5872 -5.3404 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 -1.4346 -3.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3523 -1.7769 -3.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1203 -3.0529 -4.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 19 1 0 0 0 0
3 36 1 0 0 0 0
4 20 1 0 0 0 0
4 37 1 0 0 0 0
5 29 1 0 0 0 0
5 35 1 0 0 0 0
6 26 1 0 0 0 0
6 40 1 0 0 0 0
7 28 2 0 0 0 0
8 39 1 0 0 0 0
8 41 1 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 37 2 0 0 0 0
12 40 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
16 27 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
17 30 1 0 0 0 0
18 28 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 32 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 31 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 35 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 38 1 0 0 0 0
32 39 2 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
36 42 1 0 0 0 0
37 43 1 0 0 0 0
38 41 2 0 0 0 0
38 73 1 0 0 0 0
39 74 1 0 0 0 0
40 44 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
44 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4S,7S,8S,10R,11R,12R,13S,18R,20R)-10,13-diacetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
4.2 InChl
InChI=1S/C32H40O12/c1-15(33)39-19-13-29(6)25(18-9-10-38-14-18)42-27(37)26-32(29,44-26)31(8)22(41-17(3)35)11-20-28(4,5)43-23(36)12-21(40-16(2)34)30(20,7)24(19)31/h9-10,14,19-22,24-26H,11-13H2,1-8H3/t19-,20+,21+,22-,24-,25+,26-,29+,30-,31-,32-/m1/s1
4.3 InChlKey
LLKSEVKQBGUFFZ-UFBYUCCXSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H](CC(=O)OC2(C)C)OC(=O)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(C[C@H]3OC(=O)C)C)C6=COC=C6)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
