3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 83 0 1 0 0 0 0 0999 V2000
3.8967 -0.6230 0.6892 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 0.8949 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 -3.4774 -0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1758 2.9275 -1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 -1.0316 1.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6895 0.3074 -0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 0.1255 0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3860 0.9064 -0.7888 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0522 1.4986 -0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7400 -1.3169 0.6227 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3891 2.3783 1.0293 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4708 1.0011 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6197 0.0276 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 0.3392 0.1345 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1877 1.5932 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4218 1.8796 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1029 -2.1191 -0.5705 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8302 1.3735 -1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5313 -2.1490 -0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8748 -0.7653 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 2.3946 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8328 -2.1487 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1915 3.0499 1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 -3.0965 -1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 -2.7277 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2240 -0.0024 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 -3.5167 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 0.5012 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2715 0.2855 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5877 -0.4348 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9578 -0.3902 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7561 1.6637 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8835 -1.7950 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8623 2.4466 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 0.2849 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 -1.1740 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0348 3.2008 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 0.4411 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1403 1.8434 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5825 -0.7573 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4607 -0.2030 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3310 -0.0970 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5785 0.8080 2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4608 2.2692 2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 -1.7300 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3184 1.2572 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3959 2.0668 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 -0.4120 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -0.9349 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 3.3490 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 1.8953 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 2.6557 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6333 -2.4455 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2891 -1.6090 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4003 -3.0600 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5422 3.7645 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 2.3263 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5772 3.6110 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6181 -2.8349 -2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 -4.1522 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 -3.0092 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 -2.4961 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 -3.8386 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7175 -3.8137 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 -3.8881 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 0.5813 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 1.4821 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2302 1.2702 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0944 0.3915 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4903 -1.4300 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7475 -0.5640 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7723 0.1046 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2339 -0.4307 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8506 2.2339 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9020 1.6695 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8947 -2.2127 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4602 -1.8102 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3156 -2.4783 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8247 2.3463 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8583 2.1596 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7514 3.5127 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 29 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 63 1 0 0 0 0
4 16 2 0 0 0 0
5 26 2 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
19 25 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 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 2 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 34 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
4.2 InChl
InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1
4.3 InChlKey
UURAUHCOJAIIRQ-QGLSALSOSA-N
4.4 Canonical SMILES
CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C
4.5 lsomeric SMILES
CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(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
