3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.0854 0.8011 2.5582 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5654 -2.5226 -0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 -2.1107 -0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0162 0.6846 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2881 -0.2124 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 -0.0973 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 2.0751 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4582 0.2212 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8586 0.2262 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1033 -1.3406 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 -1.0261 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8757 2.3384 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5720 3.1123 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -0.5718 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0173 -0.4647 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2279 -2.1335 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9024 -1.7170 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -1.7491 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 -1.4363 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 3.6388 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4855 4.4127 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 4.6759 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 -3.7132 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1489 -3.0910 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 1.1398 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 0.9613 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 -1.6804 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 -1.3355 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 1.5543 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 2.9540 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 -0.2657 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.2449 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 -3.0317 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 -2.4700 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5545 3.8430 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 5.2189 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 5.6878 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 -3.4889 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7050 -4.4140 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3526 -4.2050 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4364 -2.6401 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4316 -3.9092 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0555 -3.5249 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 24 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
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
10 16 2 0 0 0 0
10 27 1 0 0 0 0
11 17 2 0 0 0 0
11 28 1 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
13 21 2 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
4.2 InChl
InChI=1S/C21H19ClO2/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15H,1-2H3
4.3 InChlKey
JBWYRBLDOOOJEU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)Cl
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
