3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 0 0 0 0 0 0999 V2000
0.3121 -6.9862 -0.2202 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.0007 -0.3570 -2.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2198 4.9043 1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5868 4.2647 0.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 0.7886 -3.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7865 1.5432 -0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8876 1.6951 -0.2749 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 -1.0852 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2128 -0.3964 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3558 -0.3374 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1224 -2.5912 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5864 0.8920 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 1.0125 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8726 -0.7414 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 -0.4126 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7398 0.5929 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4151 0.4127 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 -0.0972 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 0.2623 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9265 1.2372 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 1.0877 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4725 1.2017 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3424 2.5725 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7771 2.1841 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 1.9045 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 -3.0111 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4092 -3.5305 1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3054 -0.0529 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6420 3.8960 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0351 3.1474 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3528 0.5683 -2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7707 -4.3701 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 -4.8895 1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2392 -5.3093 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 -1.0727 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 -1.4938 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 -0.9984 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2356 0.8739 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5712 0.4864 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5187 -0.4064 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 0.1603 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2836 1.9946 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 1.6740 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7982 1.1169 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1477 2.0176 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3367 2.3009 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4119 2.7032 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2150 1.3586 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6226 2.7198 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5203 2.5621 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1978 2.4304 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1213 -2.3071 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 -3.2171 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0463 0.1000 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7006 -0.9226 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7601 4.1977 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5712 3.8549 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 2.7053 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7196 3.5180 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1540 -0.0349 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 -0.0201 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2304 -4.6828 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7697 -5.6100 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5318 -1.1535 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7572 5.7356 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 4.8692 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7485 -0.0853 -4.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 28 1 0 0 0 0
2 64 1 0 0 0 0
3 29 1 0 0 0 0
3 65 1 0 0 0 0
4 30 1 0 0 0 0
4 66 1 0 0 0 0
5 31 1 0 0 0 0
5 67 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 26 2 0 0 0 0
11 27 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 28 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 29 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 30 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 31 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 32 1 0 0 0 0
26 52 1 0 0 0 0
27 33 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 34 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol
4.2 InChl
InChI=1S/C27H33ClN2O4/c28-24-7-1-21(2-8-24)27(22-3-9-25(10-4-22)29(13-17-31)14-18-32)23-5-11-26(12-6-23)30(15-19-33)16-20-34/h1-12,27,31-34H,13-20H2
4.3 InChlKey
QCXQLSGBOUUVNH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)N(CCO)CCO)C3=CC=C(C=C3)Cl)N(CCO)CCO
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
