3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
-3.1741 1.5953 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 -1.0276 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 0.1137 -0.6366 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0583 -0.2739 -0.8525 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2651 -2.4224 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6788 -0.8315 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7678 1.4096 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9854 0.6532 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 0.3644 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 1.4329 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8544 -1.0137 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 -0.0960 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 -0.7431 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4706 -2.5291 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4608 -3.1214 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 -2.7297 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 -1.6641 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 0.0761 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 -0.8258 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 2.2292 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3442 1.5462 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 1.7035 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3197 2.4729 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 1.1896 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0616 1.5134 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 2.4177 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7025 -1.0159 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 -1.3366 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 -1.7617 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 23 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 2 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanol
4.2 InChl
InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3/t8-,9+/m1/s1
4.3 InChlKey
HIPIENNKVJCMAP-BDAKNGLRSA-N
4.4 Canonical SMILES
CC(=C[C@@H]1[C@@H](C1(C)C)CO)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
