3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
3.9434 -2.2000 1.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 3.0464 -1.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0435 0.5404 0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 2.6608 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7751 0.3842 -0.6109 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0360 1.0025 -1.2136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6779 1.5343 -1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 -0.9726 -1.0013 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0008 1.9239 -0.4862 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2713 -1.9893 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 -1.6753 1.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7317 -1.0805 0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3900 1.2636 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 -2.6081 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3360 -0.7610 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4993 0.1413 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 -1.5729 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 2.4944 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 -0.2527 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1960 -1.1329 2.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 -0.0086 -0.2294 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3163 -1.2438 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 -2.4224 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0331 -1.2898 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9313 1.8938 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5145 2.3245 2.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5708 0.6231 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5442 0.4737 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3470 1.3557 -2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3475 2.4890 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4016 -2.8306 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0857 -1.5388 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7952 -1.3014 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7469 0.8969 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 2.0438 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4633 -3.4529 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0783 -3.0525 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 -1.7086 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 -0.0517 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5579 -0.1390 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2213 0.5161 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6176 -0.9345 -3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 -2.5543 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8772 -1.7049 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 3.1014 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 3.1649 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 1.7174 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9359 -0.9389 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 0.6886 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -0.7590 3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 -1.9172 3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4778 -0.3169 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 3.6675 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6369 0.7251 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9455 -3.2223 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 -2.8456 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 -2.1246 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0718 -0.4465 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5986 -2.1739 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5739 2.0591 2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9679 1.8534 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4233 3.4100 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 53 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 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
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 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 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
4.2 InChl
InChI=1S/C22H36O4/c1-14(2)18(25-15(3)23)7-9-20(4)11-12-22(6)19(26-22)8-10-21(5,24)17-13-16(17)20/h16-19,24H,1,7-13H2,2-6H3/t16-,17-,18+,19-,20-,21-,22-/m1/s1
4.3 InChlKey
ZCTJZPAETZSAKN-CYDYRLPTSA-N
4.4 Canonical SMILES
CC(=C)[C@H](CC[C@@]1(CC[C@@]2([C@H](O2)CC[C@@]([C@H]3[C@H]1C3)(C)O)C)C)OC(=O)C
4.5 lsomeric SMILES
-
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
