3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-2.0219 2.3290 0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7864 0.5030 0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -0.0290 0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4130 0.7622 -0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0324 -0.6365 0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3894 -1.0722 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0955 1.3513 -0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3177 1.7852 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8355 -0.4844 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5848 0.7440 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0081 -1.7239 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 1.2304 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 -1.8133 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8901 -0.5948 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -1.9105 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8533 -2.4834 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 2.0428 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4660 0.0682 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 -0.5576 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 -1.2371 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6038 -2.0287 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 1.3672 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 2.7704 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 1.9574 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 0.2157 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 0.2518 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 1.7546 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9260 0.9673 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 -2.0365 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 -2.6595 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0795 -1.7691 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 0.3596 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 -0.8936 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 -1.3482 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 2.3360 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 0.2133 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9136 -1.1257 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8247 -1.9228 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 -2.8660 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 -3.2609 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 -2.3739 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4755 2.3671 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 2.4242 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 35 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 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 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,5S)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
4.2 InChl
InChI=1S/C15H26O2/c1-7-15(6)9-13(16)12(14(4,5)17)8-11(15)10(2)3/h7,11-13,16-17H,1-2,8-9H2,3-6H3/t11-,12-,13-,15+/m0/s1
4.3 InChlKey
PREYUFUUILQIMJ-PWNZVWSESA-N
4.4 Canonical SMILES
CC(=C)[C@@H]1C[C@@H]([C@H](C[C@@]1(C)C=C)O)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
