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
-2.5493 0.8846 -1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 -2.4341 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 -0.4033 -0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7518 0.9996 -0.5029 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4265 -1.3590 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 2.0373 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 -1.2109 0.0703 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3232 -1.0167 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0111 -0.0526 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 -1.3240 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 2.2895 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 1.3116 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4050 -0.7557 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9198 -2.7129 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 1.9708 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 -1.1980 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 2.9736 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -0.2751 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4016 1.4165 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9732 -1.5333 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 2.9917 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 1.7592 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7941 -1.2153 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 -0.3641 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 0.0769 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -1.7198 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8922 1.2170 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 1.9862 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1375 -1.5059 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 0.0658 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8946 -0.3923 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3748 -2.6212 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 -3.2123 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 -3.3886 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 2.2159 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 -1.3592 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8305 -2.0242 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 -0.2620 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 1.7700 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 3.9073 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 3.2249 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1107 2.3284 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5558 -2.3567 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 39 1 0 0 0 0
2 7 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 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 35 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 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2Z,4S,5R,7Z)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-diene-1,5-diol
4.2 InChl
InChI=1S/C15H26O2/c1-11(2)13-7-9-15(4,17)8-5-6-12(3)10-14(13)16/h6-7,9,11,13-14,16-17H,5,8,10H2,1-4H3/b9-7-,12-6-/t13-,14-,15+/m1/s1
4.3 InChlKey
COTULSIXXNFDDL-QHUGWVPLSA-N
4.4 Canonical SMILES
C/C/1=C/CC[C@](/C=C\[C@@H]([C@@H](C1)O)C(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
