3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
4.7199 5.0708 -0.5017 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2086 -1.4130 1.5666 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.6223 -0.1136 -0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8109 1.4204 0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1068 0.0287 -1.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 -0.9406 0.2895 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8195 -0.3566 0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0778 -1.8220 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 0.4687 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 -1.7430 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0724 0.5098 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3808 -0.9470 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 -0.2884 0.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3666 -0.0910 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8249 1.0635 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 -1.4396 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7858 1.5752 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 1.7912 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 -2.6204 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -1.3144 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3719 2.8146 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 3.0304 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9202 -3.6760 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 -2.3698 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5754 0.7113 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9971 3.5422 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6493 -3.5507 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8857 0.6590 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1032 -1.4861 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 -2.8420 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5341 0.8551 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1278 1.0653 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9227 -2.3883 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3367 -2.1663 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 0.2004 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2533 1.5552 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 -1.9902 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 -0.5865 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 -0.3821 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0468 0.9530 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5002 -0.4569 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0876 1.0180 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7194 1.4158 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5735 -2.7315 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7452 -0.4243 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1195 3.2008 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 3.5846 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 -4.5943 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1454 -2.2747 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2238 1.7486 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7338 0.3478 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 -4.3727 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6775 1.4041 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 6 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 28 1 0 0 0 0
4 53 1 0 0 0 0
5 28 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 26 2 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
23 27 2 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
27 52 1 0 0 0 0
M CHG 2 2 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid
4.2 InChl
InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
4.3 InChlKey
IVDOUUOLLFEMJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C[N+](CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)(CCOCC(=O)O)[O-]
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
