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
6.3337 -0.0928 0.3970 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3332 0.0966 -0.3944 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 -0.8319 -1.7224 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 0.7957 1.7488 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 0.1523 -0.6683 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4294 -0.1457 0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9568 0.0889 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9559 -0.0833 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0569 1.5201 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 -1.5247 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 1.2600 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6023 -1.2541 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 -1.1343 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 1.1392 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9764 1.2031 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 -1.1978 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 -1.1914 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 1.1956 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6415 -0.0226 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 0.0270 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 1.5020 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7385 1.7831 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0667 2.3429 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 -1.5362 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 -1.7731 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 -2.3571 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1755 -1.7908 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -0.7132 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 0.7024 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5757 0.5614 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 2.2283 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 -2.2233 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 -2.0668 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 2.0621 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5138 2.1210 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 -2.1152 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 -2.1537 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4409 2.1569 0.2305 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
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
4.3 InChlKey
LWRJAHOWKXOLSQ-UHFFFAOYSA-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
-
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
