3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-1.8445 -1.5067 1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 0.4526 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 0.2003 -0.3895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0930 1.9847 0.3127 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2009 1.2565 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3537 2.4874 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8882 0.0427 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5566 -0.3931 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 -1.1979 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 -0.0159 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 -0.2861 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0386 2.9199 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7950 -0.7306 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2498 -2.2431 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -1.2562 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 -1.7147 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 0.4388 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3467 2.0703 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2309 1.0187 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2244 1.4255 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5407 2.8805 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 3.2840 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6643 0.7253 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 -0.9357 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3783 -1.4609 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 -0.0814 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 0.9891 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 -0.5055 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 -0.8982 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3519 0.7443 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 2.8649 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8528 3.9593 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 2.7092 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7560 -3.2134 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2523 -2.0006 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2358 -2.4534 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0922 -0.6580 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 -2.2804 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7188 -0.9245 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 -2.4051 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9642 -2.2272 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 -2.0292 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 40 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S)-1-methyl-8-methylidenespiro[4.5]decan-4-yl]propan-2-ol
4.2 InChl
InChI=1S/C15H26O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13?/m0/s1
4.3 InChlKey
ZHMYLLJMCGLTQY-UEWDXFNNSA-N
4.4 Canonical SMILES
C[C@H]1CCC(C12CCC(=C)CC2)C(C)(C)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
