3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
-3.5224 -2.6376 1.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1764 3.9287 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 -2.3458 -0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 2.1664 -3.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 -0.1624 1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 3.1615 -1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6587 -1.4340 3.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3187 3.1004 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 -4.5801 -1.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3431 0.4843 3.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 -0.5126 -1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 -1.7602 -1.0284 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9302 2.6648 0.4986 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8676 0.2609 -1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 -2.6938 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1605 -1.4388 0.5049 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3726 2.6493 0.5151 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5066 1.5259 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 -1.9814 -1.7833 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8540 1.7810 -2.0640 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7110 -0.4639 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 0.3377 1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5431 2.5764 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1764 2.1465 1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 0.6864 2.1141 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4195 -0.9903 -3.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5107 0.2645 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8872 -0.9175 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 4.0030 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6710 0.1153 -2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 -2.4770 2.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5402 4.0067 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3878 -3.6835 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 0.0606 2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1066 -3.7995 3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 5.3891 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -3.9115 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 -0.3027 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3183 -0.1836 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 -0.5220 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0434 -0.5934 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 -0.7623 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0364 -0.9140 -2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6504 -1.0828 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3397 -1.1586 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 -2.3495 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3123 -3.2263 -2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 -3.4786 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 -0.7491 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0046 1.9644 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5084 1.2525 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 1.8958 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2948 -2.3885 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8416 2.1807 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 2.7716 2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 2.3122 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 0.5154 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 -1.6632 -3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6076 -0.1438 -4.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5535 -1.5217 -3.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7544 1.0120 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 -0.4185 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 0.7732 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -1.6827 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0096 4.2042 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5396 3.9861 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 4.8522 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 0.9927 -2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3180 -0.6110 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 0.3788 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3584 2.1455 -3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 -4.1747 2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2792 -3.6736 4.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2876 -4.5097 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 5.4429 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 6.1132 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 5.6191 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 -3.8432 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5106 -3.1840 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 -4.9083 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 -0.7050 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 0.1867 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 -0.3896 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 -0.7084 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7963 -0.9683 -3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6654 -1.2734 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1132 -1.4070 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 31 1 0 0 0 0
2 17 1 0 0 0 0
2 32 1 0 0 0 0
3 19 1 0 0 0 0
3 33 1 0 0 0 0
4 20 1 0 0 0 0
4 71 1 0 0 0 0
5 25 1 0 0 0 0
5 34 1 0 0 0 0
6 23 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 34 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 46 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
13 29 1 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
15 19 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 28 1 0 0 0 0
16 49 1 0 0 0 0
17 24 1 0 0 0 0
17 50 1 0 0 0 0
18 22 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
21 30 1 0 0 0 0
22 25 1 0 0 0 0
22 28 2 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 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 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 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 38 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 39 2 0 0 0 0
38 81 1 0 0 0 0
39 40 1 0 0 0 0
39 82 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 83 1 0 0 0 0
42 44 2 0 0 0 0
42 84 1 0 0 0 0
43 45 2 0 0 0 0
43 85 1 0 0 0 0
44 45 1 0 0 0 0
44 86 1 0 0 0 0
45 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C35H42O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29,32,40H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28-,29-,32+,35-/m0/s1
4.3 InChlKey
RWMXWLFXARITCC-CRMVJMMESA-N
4.4 Canonical SMILES
CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)O
4.5 lsomeric SMILES
CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)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
