3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 79 0 1 0 0 0 0 0999 V2000
-2.8647 0.3306 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 -2.5145 0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5308 2.7169 0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5331 -0.2401 1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 -4.2255 -0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 1.3092 -2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 -2.3414 2.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 3.0169 2.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6398 0.7075 1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9203 -0.9808 -0.8466 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6098 -1.0820 -1.2955 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9192 1.1894 -1.9550 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0766 2.2929 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1132 -0.0894 -2.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5260 0.4689 -0.6243 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0911 -1.8195 0.4845 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6290 1.6856 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 1.4656 0.3427 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1651 0.8345 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 -2.5735 -1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -2.8349 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8041 -1.6088 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 0.9524 0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5768 -3.5336 -0.4672 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5772 1.2064 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 2.8227 -2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9241 3.5732 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 0.8082 2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 -3.0899 -2.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8501 0.7974 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 -2.7058 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 3.3851 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8729 -0.2179 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 0.5891 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1698 -3.4427 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 4.6696 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 -1.5217 1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 -0.8960 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 1.6058 -2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2887 0.1826 -3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8267 -0.6021 -3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 0.9269 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0603 -1.1122 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 1.0367 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9736 1.5213 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 -0.1594 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 -3.6006 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8521 -2.3235 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 -1.5461 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -1.0938 -2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6041 -2.6727 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 1.8075 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1521 -4.2771 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 3.3515 -3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 2.0572 -2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 3.5458 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7390 3.4371 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 4.3683 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3789 3.9560 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2652 -0.2801 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 1.2309 2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 1.1620 2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4499 -2.4953 -3.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4041 -4.1620 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5385 -4.8592 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 1.1226 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9693 0.9859 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 -0.4790 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 -2.8626 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 -3.5806 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 -4.4257 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8261 5.2999 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4272 5.2025 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3728 4.4585 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 -1.6685 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3668 -1.5059 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0695 -2.3405 1.1822 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 16 1 0 0 0 0
2 31 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 23 1 0 0 0 0
4 33 1 0 0 0 0
5 24 1 0 0 0 0
5 65 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 38 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 39 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 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 25 2 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 29 2 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 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
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 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 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 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)-7,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
4.2 InChl
InChI=1S/C28H40O9/c1-13-20-10-19-11-22(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(12-21(13)33)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1
4.3 InChlKey
WOKHREABHMWBBE-CNZAUHOSSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3OC(=O)C)O)C)OC(=O)C)OC(=O)C
4.5 lsomeric 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]3OC(=O)C)O)C)OC(=O)C)OC(=O)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
