3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-5.0646 0.6023 -0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 0.2321 0.4950 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2564 -0.6491 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9204 1.6510 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6510 0.0272 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4191 1.4962 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 -0.0279 1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 -2.1328 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7482 -0.5907 -1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1411 0.0851 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7533 -1.1341 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8993 1.1719 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1336 -1.2677 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 1.0384 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8967 -0.1814 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 -0.3206 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7085 2.3928 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 2.0390 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2119 -0.0790 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 -0.4227 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 2.1529 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 1.7704 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 0.0854 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1728 0.6795 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 -1.0329 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 -2.6128 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7587 -2.2677 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4854 -2.6913 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 0.4333 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -1.1236 -2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 -1.0655 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1923 -1.9911 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 2.1498 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6008 -2.2232 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 1.8991 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7662 -1.3092 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 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 10 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 17 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 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R)-1,2,2-trimethylcyclopentyl]benzaldehyde
4.2 InChl
InChI=1S/C15H20O/c1-14(2)9-4-10-15(14,3)13-7-5-12(11-16)6-8-13/h5-8,11H,4,9-10H2,1-3H3/t15-/m0/s1
4.3 InChlKey
KJYANGWERYBSJY-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1(CCCC1(C)C2=CC=C(C=C2)C=O)C
4.5 lsomeric SMILES
C[C@]1(CCCC1(C)C)C2=CC=C(C=C2)C=O
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
