3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
6.3925 -0.0914 -0.3932 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3941 0.0939 0.3893 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0778 -0.8293 1.7280 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 0.8052 -1.7368 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 0.1514 0.6691 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4285 -0.1460 -0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9553 0.0886 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 -0.0841 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0527 1.5186 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -1.5243 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 1.2580 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6614 -1.2533 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6207 -1.1368 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 1.1402 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 1.2021 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -1.1982 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9927 -1.1928 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9954 1.1953 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -0.0234 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 0.0261 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 1.7653 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 2.3519 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9609 1.5087 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7467 -1.7658 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1264 -2.3554 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 -1.5336 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6711 -0.6964 2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2030 -1.7870 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 1.7694 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6364 0.6665 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1832 2.2295 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1849 -2.2250 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 -2.0722 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 2.0728 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5714 2.1206 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5706 -2.1163 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 -2.1547 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5021 2.1565 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 6 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 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 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2,3-bis(4-chlorophenyl)butane-2,3-diamine
4.2 InChl
InChI=1S/C16H18Cl2N2/c1-15(19,11-3-7-13(17)8-4-11)16(2,20)12-5-9-14(18)10-6-12/h3-10H,19-20H2,1-2H3/t15-,16+
4.3 InChlKey
LWRJAHOWKXOLSQ-IYBDPMFKSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)Cl)(C(C)(C2=CC=C(C=C2)Cl)N)N
4.5 lsomeric SMILES
C[C@@](C1=CC=C(C=C1)Cl)([C@](C)(C2=CC=C(C=C2)Cl)N)N
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
