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
-4.1151 -0.9484 -0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6380 0.0234 1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3577 0.1691 0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7442 -1.8275 1.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3521 1.0147 -0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6433 -0.3294 0.2194 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7742 -0.4064 -0.3566 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7395 0.7464 0.5725 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6243 0.7480 0.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9556 -0.7738 0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1161 0.7154 -0.2311 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6834 -1.3624 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5392 2.1267 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9293 2.1291 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0026 1.3627 -0.0400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6896 -0.6993 0.1057 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4167 -1.7756 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9799 0.1705 -0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8770 -1.8294 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4606 1.3197 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9739 1.7659 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 -0.8301 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1948 1.0284 -1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4749 1.6418 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 2.5765 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0156 0.3333 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9986 0.2328 0.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0255 -0.8122 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5226 -1.0950 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6345 -0.9754 0.1863 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5724 -2.1765 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9851 -1.0281 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0346 -1.2346 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 -0.4269 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 -0.2848 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6801 0.9648 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 0.5517 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 -1.2317 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7596 -1.4741 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 -2.3525 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 1.9932 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 3.1072 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 2.4796 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 2.8745 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8181 1.6889 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -0.8365 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8599 -2.5604 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 -2.0117 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2955 -2.8007 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 -1.7818 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8784 2.3197 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4942 1.3116 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 0.6013 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 1.6600 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6636 2.7834 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5136 -1.8351 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3641 -0.7699 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 0.3682 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 2.0565 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 0.9304 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7054 1.9444 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0215 2.3529 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6789 2.3404 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 3.3778 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 2.9650 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5258 0.3654 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5637 1.2737 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9569 0.0471 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8122 -0.6142 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5282 -1.7413 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9531 -1.1147 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9488 -2.0214 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2142 -0.0688 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3793 -2.0727 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0389 -3.1089 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0289 -2.2673 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7813 -0.4390 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5697 -1.2526 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5325 -2.1938 -0.5818 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,18S)-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-OMRXZHHXSA-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
