3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
1.4703 2.7003 0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5251 0.6600 -2.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 0.3307 1.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5196 0.7426 0.4465 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3492 -1.0036 0.5753 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5271 1.0161 -0.8262 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8108 1.3680 0.6338 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0067 1.2591 -0.9260 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5700 -0.3760 0.4789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7823 -0.4844 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 -2.1031 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 -1.6875 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 -1.5344 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9057 0.0232 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3307 -1.1911 -1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9480 -1.0709 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 1.3511 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 0.3280 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 1.6078 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 1.5698 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8492 1.1928 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1999 2.3343 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7604 -0.5727 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 -2.4185 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 -2.9936 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 -1.6168 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7542 -2.5060 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -1.7003 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4097 -0.8527 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 -2.4908 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 0.1527 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 2.7728 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -2.2575 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6173 -0.7143 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 1.0298 -2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 -1.9640 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 -1.3604 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9403 -0.7252 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 1.3392 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 1.5636 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7797 2.1922 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 32 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3S,4R,7R,8S,9S)-7-methyl-10-methylidene-4-propan-2-yltricyclo[5.2.1.03,8]decane-2,9-diol
4.2 InChl
InChI=1S/C15H24O2/c1-7(2)9-5-6-15(4)8(3)10-13(16)11(9)12(15)14(10)17/h7,9-14,16-17H,3,5-6H2,1-2,4H3/t9-,10+,11+,12-,13-,14-,15+/m1/s1
4.3 InChlKey
JKWAVUHQXGRTII-AYECITQQSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C3C1C(C(C3O)C2=C)O)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@@]2([C@@H]3[C@H]1[C@@H]([C@@H]([C@H]3O)C2=C)O)C
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
