3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-1.9626 -3.7480 -1.6278 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.3987 -1.3742 -0.2925 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 2.8200 0.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8100 1.3270 -0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3321 1.7236 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 2.5098 -0.5593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4809 0.0191 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 0.9428 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 2.2725 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 -1.0557 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1285 -0.0454 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 -0.2435 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 1.4305 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0294 -2.2523 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 -1.2418 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 -2.3453 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 -0.9634 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7335 0.7107 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 -0.4864 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3567 1.1824 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 1.6378 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5734 2.7876 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 3.3979 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 1.4761 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4781 3.1735 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4212 2.0139 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8993 -0.9787 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 0.7838 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0609 -0.6224 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3986 2.3600 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0078 3.5859 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 -1.3165 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 -3.2707 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 -1.8940 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 1.0943 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 19 1 0 0 0 0
3 6 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 15 2 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 18 2 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-ol
4.2 InChl
InChI=1S/C16H16BrClO/c1-11(19)16(13-3-2-4-14(17)10-13)9-12-5-7-15(18)8-6-12/h2-8,10-11,16,19H,9H2,1H3/t11-,16-/m1/s1
4.3 InChlKey
JZWMKTOFZFXAJB-BDJLRTHQSA-N
4.4 Canonical SMILES
CC(C(CC1=CC=C(C=C1)Cl)C2=CC(=CC=C2)Br)O
4.5 lsomeric SMILES
C[C@H]([C@@H](CC1=CC=C(C=C1)Cl)C2=CC(=CC=C2)Br)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
