3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
-2.8645 -2.6039 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9960 -0.5148 1.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -3.1992 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 3.0080 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 0.3753 -0.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8103 -2.6982 -1.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9937 -1.4224 3.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5711 5.3072 0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2604 0.0788 -1.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 -1.2642 -1.2276 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8313 0.1667 -1.7644 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5037 2.2733 -1.5382 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4266 1.8502 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 1.0852 -2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 -1.2753 -0.3455 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0739 -1.8603 -0.4170 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5042 1.1101 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7155 -0.3600 0.9014 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3910 3.2337 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 -0.0110 -2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2507 -1.8961 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5928 -2.1979 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6203 -0.5605 -1.8409 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9018 3.0245 0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4024 1.7582 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6898 1.1422 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0470 3.0882 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 1.2636 2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 0.2195 -3.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 -3.1844 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 -1.0615 2.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 4.2265 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 0.3680 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1350 -4.5507 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 -1.1626 3.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 4.0554 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4178 0.7774 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4211 0.3076 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 -0.6120 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8088 -0.2269 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 -1.8680 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8005 -1.0976 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1126 -2.7387 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4524 -2.3535 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4513 0.7096 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 2.8539 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5112 1.5965 -3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7355 0.4752 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4103 -1.0094 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 -1.2561 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 -0.7281 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 4.2580 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5519 3.2230 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -2.6758 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 -2.2205 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 -2.2857 -3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8291 -3.2179 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 -1.8287 -3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4608 -0.7342 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 3.8617 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3384 1.8695 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2969 0.6921 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4987 0.3884 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5832 3.7293 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3322 3.7310 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 2.7629 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4427 -3.4606 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3246 0.7076 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0814 0.6316 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 2.1093 2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5031 0.0447 -4.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2590 0.5568 -4.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2793 -5.1668 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 -4.4710 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 -5.0248 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8332 -0.1673 3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9728 -1.8163 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3697 -1.5917 4.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 3.6976 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0796 5.0251 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 3.3790 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 1.3977 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4931 0.6085 2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0953 0.7490 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0861 -2.1987 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8438 -0.7979 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8420 -3.7186 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2246 -3.0319 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 30 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 16 1 0 0 0 0
3 67 1 0 0 0 0
4 24 1 0 0 0 0
4 32 1 0 0 0 0
5 23 1 0 0 0 0
5 33 1 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 46 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 25 2 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 29 2 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
25 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 38 2 0 0 0 0
37 82 1 0 0 0 0
38 39 1 0 0 0 0
38 83 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 84 1 0 0 0 0
41 43 2 0 0 0 0
41 85 1 0 0 0 0
42 44 2 0 0 0 0
42 86 1 0 0 0 0
43 44 1 0 0 0 0
43 87 1 0 0 0 0
44 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C35H44O9/c1-19-26-16-25-17-27(41-21(3)36)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(39)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-29,32-33,39H,1,16-18H2,2-8H3/b15-14-/t25-,26-,27+,28+,29+,32-,33+,35+/m1/s1
4.3 InChlKey
LDUCSLMPCQPGFK-KMOIIUCJSA-N
4.4 Canonical SMILES
CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)C(=C)[C@H](C[C@@H]3O)OC(=O)/C=C\C4=CC=CC=C4)C)OC(=O)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
