3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-3.8915 -2.3686 0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2474 -0.3689 0.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7055 -0.8488 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1486 1.3466 -0.5975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 0.5289 -0.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7852 -0.1834 0.1275 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1113 0.6427 -0.0473 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2562 -0.3017 0.3605 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4322 1.9763 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 -1.6150 -0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9306 2.0932 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 2.7723 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 0.5934 -1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 -1.8115 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1349 0.2075 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5515 -2.3719 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7118 0.6297 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1715 0.0650 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 -0.0327 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7931 -2.6859 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5280 0.4613 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7912 1.9112 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4985 -0.2792 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8541 0.2076 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0786 -0.5681 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 -0.3237 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 -0.1577 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 2.5352 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3360 1.9485 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0247 -1.5771 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8755 2.1107 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8104 2.6979 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 2.9172 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 3.7744 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1451 -0.3971 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 1.1505 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 1.1035 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4567 -0.2634 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 1.2837 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 -3.4473 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 1.1161 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6666 1.1707 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9202 -0.3853 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 0.0405 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 -1.0704 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 0.4740 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5658 -3.7398 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 -2.6457 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6529 -2.4497 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9485 -3.2187 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6073 2.5361 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8067 2.0851 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 2.2646 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3083 -1.3329 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6494 -1.4914 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1845 -0.2321 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4663 0.1851 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 50 1 0 0 0 0
2 18 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 20 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
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-5-[(1R,4R,4aS,5S,8aS)-5-formyl-4-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
4.2 InChl
InChI=1S/C21H32O4/c1-14(11-18(24)25-5)7-8-16-15(2)12-17(23)19-20(3,13-22)9-6-10-21(16,19)4/h11-13,16-17,19,23H,6-10H2,1-5H3/b14-11+/t16-,17-,19-,20-,21+/m1/s1
4.3 InChlKey
DEBXPWUHPWGZSF-XQISGVCRSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H]2[C@@](CCC[C@]2([C@@H]1CC/C(=C/C(=O)OC)/C)C)(C)C=O)O
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
