3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-0.9718 -0.6949 1.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 2.2102 -0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7607 0.8821 0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8325 -0.2231 1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 3.8737 -0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7928 -1.3718 1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 -0.3495 0.4524 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2825 -0.7751 0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2697 -0.7180 -0.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7297 -1.0493 -0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7373 -1.1412 0.0184 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2166 -0.2941 1.2417 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6955 -1.5258 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3157 -1.0183 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 -0.1422 -1.2200 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3570 1.1610 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 0.0161 2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 1.2816 -0.9294 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2321 -0.3753 2.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7514 -0.9352 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 -2.5147 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 1.1833 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8052 -2.6485 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0040 0.5281 -1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4637 1.3318 -0.2951 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2447 -0.4540 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 -1.3679 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6158 0.0682 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 3.4816 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3256 -1.6785 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7168 -1.0882 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 4.3480 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 -1.8208 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3122 0.3255 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1692 -0.7131 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6368 -2.5904 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 -1.4428 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 -0.0031 -2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 -1.6160 -2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 -0.2068 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5712 1.6109 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6411 1.6936 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 -0.1569 2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 1.0927 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 1.6609 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 0.2700 3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2259 -1.3934 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4374 -1.4769 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7140 -1.3850 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2838 -3.1288 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 -2.6195 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 -2.9609 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 1.7053 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9158 1.6866 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7988 -2.9133 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 -2.9361 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6250 -3.2803 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7710 0.5638 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0968 0.9736 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5535 2.3909 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 -0.0413 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8769 -1.8062 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 0.7516 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3571 1.0193 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0150 -2.3653 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 3.9465 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8621 4.4011 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 5.3582 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 61 1 0 0 0 0
2 18 1 0 0 0 0
2 29 1 0 0 0 0
3 25 1 0 0 0 0
3 64 1 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 29 2 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 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
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 30 2 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
4.2 InChl
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1
4.3 InChlKey
VOZHMAYHYHEWBW-NVOOAVKYSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)O)O
4.5 lsomeric SMILES
CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 蟾酥 |
Toad Skin Secretion Cake |
Bufo bufo gargarizans, Bufo melanostictus |
7. 相关靶点
8. 相关疾病
