3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-0.3040 3.7110 1.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 1.0423 2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 -0.0308 -0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0291 1.7477 1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 -1.2267 1.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5143 -1.3839 -1.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6739 1.6331 -1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 -1.3439 -2.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 -4.3390 2.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 0.0843 3.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 1.1338 -2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 2.7321 -3.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 0.3501 0.7372 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0587 0.6509 0.4485 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2446 1.5848 1.2520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1220 -1.8622 -0.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2605 -0.3171 -0.4338 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4760 2.6781 2.0564 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6294 1.5213 1.6413 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9244 -0.6712 0.3905 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9515 2.8790 1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2221 -2.4599 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 2.7582 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5204 -1.8117 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0391 -2.5954 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 -2.3022 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 1.4210 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 -3.9390 0.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0768 -3.6106 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 -2.2981 -2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0682 -3.6707 -2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1254 -4.5395 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 0.3196 3.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2158 0.7031 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 2.3085 -2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 -0.1663 3.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6584 0.9293 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5874 2.4598 -2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4285 1.6659 -1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2439 0.4049 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7839 1.8782 -1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 0.6172 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3691 1.3539 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 -0.4229 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 0.1705 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 2.6843 3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5145 0.9710 2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9501 -0.3974 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1360 3.5055 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 3.4333 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 2.8393 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2203 2.9334 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 -2.5603 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0923 -2.7318 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 -2.0326 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 0.8755 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 2.3868 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 -4.7468 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3505 2.2331 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 -2.0913 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4482 -3.2904 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 -1.6099 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 -3.8741 -3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 -3.7534 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4077 -4.5110 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 -1.9479 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 -2.1719 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 -4.5968 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1399 -4.2370 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 -5.5441 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 -1.6131 -3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -4.4183 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7394 -0.8686 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9037 -0.6821 4.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8327 0.6812 4.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9003 3.0361 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 2.9950 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0579 1.4735 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 2.0828 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 -0.1799 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3835 2.4517 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0558 0.2078 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 1.5188 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 33 1 0 0 0 0
3 17 1 0 0 0 0
3 34 1 0 0 0 0
4 19 1 0 0 0 0
4 59 1 0 0 0 0
5 20 1 0 0 0 0
5 66 1 0 0 0 0
6 24 1 0 0 0 0
6 67 1 0 0 0 0
7 27 1 0 0 0 0
7 35 1 0 0 0 0
8 26 1 0 0 0 0
8 71 1 0 0 0 0
9 28 1 0 0 0 0
9 72 1 0 0 0 0
10 33 2 0 0 0 0
11 34 2 0 0 0 0
12 35 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 24 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 24 1 0 0 0 0
22 29 2 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 28 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
29 32 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 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 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
39 41 1 0 0 0 0
39 79 1 0 0 0 0
40 42 2 0 0 0 0
40 80 1 0 0 0 0
41 43 2 0 0 0 0
41 81 1 0 0 0 0
42 43 1 0 0 0 0
42 82 1 0 0 0 0
43 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
4.2 InChl
InChI=1S/C31H40O12/c1-15-19(34)12-30(28(4,5)39)22(15)23(36)25(37)29(13-40-16(2)32)20(35)11-21-31(14-41-21,43-17(3)33)24(29)26(30)42-27(38)18-9-7-6-8-10-18/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31-/m0/s1
4.3 InChlKey
IZPGQOGNFFVNFT-LPRGFTSCSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O
4.5 lsomeric SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O
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
