3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
6.2982 -0.0377 0.5972 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 -1.5059 -0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1008 0.4384 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 0.3270 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 -0.0785 -0.6898 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1495 0.1178 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 1.3812 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 -0.8316 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4951 1.2765 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4190 -0.9361 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 0.4177 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 0.0098 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 -1.2389 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3810 1.1537 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5607 -1.3435 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7659 1.0492 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3557 -0.1993 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 1.4902 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 -0.1122 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3222 0.2389 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 2.2854 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -1.6576 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0178 2.1099 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 -1.8447 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3272 1.5082 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7839 -0.0131 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.1530 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 2.1427 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2945 -1.7963 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0201 -2.3146 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3862 1.9389 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4341 -0.2806 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-chloro-3-(4-phenylphenyl)propan-2-ol
4.2 InChl
InChI=1S/C15H15ClO/c16-11-15(17)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2/t15-/m0/s1
4.3 InChlKey
SFHXNWGGDWFBBR-HNNXBMFYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CC(CCl)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](CCl)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
