3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 92 0 1 0 0 0 0 0999 V2000
-2.3257 3.7580 -0.8877 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 -1.2434 -0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 1.9991 -1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 -1.4562 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 0.5903 -1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 -2.3901 2.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 -3.1505 0.9996 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2678 -0.2298 -0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 0.6670 1.1920 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4057 1.7183 0.2018 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4594 0.2347 0.6337 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8080 2.2934 0.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5551 1.4484 0.3273 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5414 2.9318 0.0005 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1773 2.5322 -0.5664 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9604 -0.4988 1.1358 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8079 1.1234 0.2215 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7069 3.2817 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4380 -0.0122 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 -0.9727 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 1.1865 2.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 0.9553 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 3.1219 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 2.0844 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 -0.4675 -0.9900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6434 -1.2293 1.3077 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8835 1.6267 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9512 -0.4591 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 0.7598 -1.6932 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2667 3.0581 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1246 0.3777 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1361 -2.5642 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -2.4575 2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9412 -3.2016 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3691 0.2742 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3104 0.0615 -1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 -3.6980 3.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6870 -0.0981 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8593 -2.6677 -2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7507 -4.2400 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 -5.0476 -2.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4254 1.1940 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6839 -0.1944 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 3.5085 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 3.4358 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 -1.1571 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8258 1.4752 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 2.8074 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 4.1459 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6527 0.3198 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 -0.8634 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0987 -0.9085 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3813 -1.8798 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 1.1720 3.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4645 2.2102 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 0.5687 3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2463 2.5127 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0709 3.6564 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3617 3.8787 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 2.3831 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 1.3937 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 2.9842 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 -0.7548 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 -0.3889 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5145 -0.3126 -3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5134 -1.3997 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7286 1.0991 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 1.2758 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4644 -0.1369 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4120 3.5442 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2029 3.1303 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 3.6379 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9080 -2.5037 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 -1.5728 3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6797 0.4444 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6218 0.0000 -2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9101 -3.6760 4.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5764 -3.7807 3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 -4.5970 2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3272 -0.2996 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1686 -1.7193 -2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9456 -2.4939 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5885 -3.3555 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 -4.5495 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 -5.0887 -3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4587 -6.0711 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 -4.6407 -3.6740 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 16 1 0 0 0 0
2 32 1 0 0 0 0
3 15 1 0 0 0 0
3 67 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 17 1 0 0 0 0
5 69 1 0 0 0 0
6 26 1 0 0 0 0
6 33 1 0 0 0 0
7 32 2 0 0 0 0
8 36 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 43 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 26 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 27 2 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 28 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 35 1 0 0 0 0
31 36 2 0 0 0 0
32 34 1 0 0 0 0
33 37 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 39 1 0 0 0 0
34 40 2 0 0 0 0
35 38 2 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
40 41 1 0 0 0 0
40 84 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,8S,11S,12R,13S,16S,17S,19R,20S)-4-ethoxy-8-(furan-3-yl)-12,17-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C33H46O8/c1-8-17(3)30(36)41-24-14-23(34)31(5)16-39-27-28(31)32(24,6)22-13-25(38-9-2)40-21-12-20(19-10-11-37-15-19)18(4)26(21)33(22,7)29(27)35/h8,10-11,15,20-25,27-29,34-35H,9,12-14,16H2,1-7H3/b17-8+/t20-,21?,22-,23-,24+,25-,27-,28+,29-,31-,32+,33-/m0/s1
4.3 InChlKey
RBDLKNGZMWJUCW-MEHYOUCFSA-N
4.4 Canonical SMILES
CCOC1CC2C3(C(CC(C4(C3C(C(C2(C5=C(C(CC5O1)C6=COC=C6)C)C)O)OC4)C)O)OC(=O)C(=CC)C)C
4.5 lsomeric SMILES
CCO[C@@H]1C[C@H]2[C@@]3([C@@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@H]([C@@]2(C5=C([C@H](CC5O1)C6=COC=C6)C)C)O)OC4)C)O)OC(=O)/C(=C/C)/C)C
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
