3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 1 0 0 0 0 0999 V2000
-4.0297 -1.0020 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6487 -0.0015 1.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2923 -0.0868 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3779 -2.3685 0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 1.0747 -0.0464 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6105 -0.2256 0.3465 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8336 -0.2961 -0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7545 0.7881 0.5588 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6301 0.9368 0.3547 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9111 -0.7451 0.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1165 0.9548 -0.2044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5950 -1.3153 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 2.2356 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 2.2838 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0073 1.3272 -0.1413 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5958 -0.4979 -0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5006 -1.6061 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 0.1007 -0.1748 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0233 -1.5193 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3940 1.3041 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 1.5935 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 -0.6366 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2337 1.8022 -1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5134 1.4466 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5720 2.5638 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9337 0.1679 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8956 -0.0149 0.4680 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9051 -1.0101 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4986 -1.1450 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5679 -1.1196 0.0625 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4680 -2.3479 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7970 -1.3441 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9646 -1.2975 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5523 -0.2623 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 -0.2940 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 1.0617 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6955 0.7902 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 -1.1612 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 -1.4789 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3664 -2.2770 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6368 2.1291 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0858 3.1908 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 2.6166 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 3.0612 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7866 1.6037 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 -0.7658 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 -2.4007 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1031 -1.9271 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -1.2473 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 -2.5157 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8205 2.2870 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4057 1.2834 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 0.5492 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7992 1.1319 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7795 2.6586 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3718 -1.6963 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4509 -0.1680 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 2.8670 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2250 1.7242 -1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 1.4748 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8227 2.0319 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 1.8705 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 2.3789 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 3.3871 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 2.8966 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4035 0.1648 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5173 1.0945 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6905 -0.5525 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6654 -0.8793 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3651 -1.9363 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9711 -1.1256 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8905 -2.0562 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1854 -0.2232 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2455 -2.3112 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8959 -3.2714 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9635 -2.4014 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7503 -0.6626 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6417 -0.9217 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3650 -2.3068 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 29 1 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 26 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 27 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
4.2 InChl
InChI=1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3/t17-,18+,20-,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
4.3 InChlKey
LVRAKYNQYKVPIK-BSPYNPCNSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1
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
