3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
3.9887 1.2751 0.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 -2.2360 0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8839 2.1972 -1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 -3.7977 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4263 0.7606 0.2008 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3225 1.2733 -0.8145 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4946 -0.2439 -0.3765 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6900 0.0397 -1.5540 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7385 -1.3882 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7431 -0.9052 -2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 1.8845 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3465 -0.7563 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1941 1.9745 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9485 1.3141 2.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 2.3260 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 0.3842 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9851 0.3178 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3187 0.3939 -2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 1.0136 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5508 -2.0477 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 0.6361 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 -0.3519 2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 1.2219 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 -1.5633 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 1.7886 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4621 -3.3458 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2806 1.7833 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 -3.9482 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9102 0.1328 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 -0.5770 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4496 -2.0692 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -1.9885 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 -1.7855 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 -0.4292 -2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3570 2.5401 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 2.5212 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 2.8382 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5289 2.4070 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4515 2.1333 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2924 0.8255 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 2.7972 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 1.9030 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 3.1367 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0650 0.5720 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3426 -0.2928 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9141 1.3309 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 0.8397 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 -0.1134 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 -0.5111 -3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0919 1.0843 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 0.8468 -3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2157 0.6313 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1627 -2.3273 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 -2.8656 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9589 0.1499 2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -0.7098 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 0.5752 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 2.2411 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2431 -2.2490 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7956 -1.2731 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1829 2.4110 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0801 2.1880 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5410 0.7590 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 -4.2406 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 -4.8398 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0613 -3.2295 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 20 2 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 2 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 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
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-3-enyl] acetate
4.2 InChl
InChI=1S/C24H38O4/c1-17-8-7-9-22-23(17,5)13-10-18(2)24(22,6)14-11-21(16-28-20(4)26)12-15-27-19(3)25/h11,18,22H,1,7-10,12-16H2,2-6H3/b21-11-/t18-,22+,23+,24+/m1/s1
4.3 InChlKey
CCZFRRDGJIMVHP-BJTFEQGFSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)C/C=C(/CCOC(=O)C)\COC(=O)C)CCCC2=C)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
