3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-2.0023 -0.2532 0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3452 0.2419 1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1975 0.9812 -1.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5750 -1.1986 -1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 0.2184 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4638 -0.3080 -0.1083 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0797 -0.8861 0.7749 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0255 -2.1159 -0.1759 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3421 -1.5344 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0314 1.5158 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4280 -2.6331 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 -0.3510 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 0.8416 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8806 2.6043 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -0.7574 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 2.1368 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 0.1880 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 -3.2789 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 0.7001 0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9715 0.7741 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 0.7269 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 2.0794 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6857 0.8922 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1433 -0.0368 0.0880 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6010 0.2018 0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0082 -0.6341 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4869 -0.1149 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 0.4936 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 -1.2084 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 -1.8289 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 -1.9738 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9497 -1.2156 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0242 1.9285 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 1.3112 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 -3.4198 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8808 -3.1102 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 0.4181 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 -1.1534 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9182 3.4821 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 2.9275 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 -1.5761 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2979 0.0485 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2105 -1.1075 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 2.0003 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 2.9326 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6119 0.9845 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 -0.6252 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1364 -3.0359 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -4.1689 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5361 -3.5459 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5271 1.6288 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0100 -0.1207 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 -0.2281 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8139 1.5132 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 2.7847 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 2.5165 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 2.0205 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2241 0.6928 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 1.9362 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9922 -1.0852 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7393 1.2551 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8262 -1.7007 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0779 -0.5158 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4617 -0.3340 2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7808 0.7963 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 19 1 0 0 0 0
2 24 1 0 0 0 0
3 27 1 0 0 0 0
3 65 1 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 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 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 16 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
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
4.2 InChl
InChI=1S/C23H38O4/c1-15-9-14-23(5)16(2)7-6-8-19(23)18(15)10-12-22(4)13-11-20(26-27-22)17(3)21(24)25/h15,17-20H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,17+,18+,19-,20-,22+,23+/m1/s1
4.3 InChlKey
VRMMLZKUQZCNHU-UQILNWLDSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@H]1CC[C@]3(CC[C@@H](OO3)[C@H](C)C(=O)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
