3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
3.0225 1.8384 0.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6490 -2.3780 -1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 -0.7872 0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 0.3861 -0.4539 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 -0.3379 1.0900 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 0.0992 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 0.9210 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 -0.8611 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 -0.0440 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 1.3106 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 0.7511 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1072 -0.5663 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8001 1.5606 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0721 1.0422 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 -1.0848 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 -0.2805 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 2.5913 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4050 -3.3680 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0544 -0.7924 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 1.0261 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5522 -0.3780 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0032 1.0617 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0786 1.9010 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5517 -1.0125 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 -1.8432 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9675 -0.9760 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 0.4041 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 2.2793 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 1.5016 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6480 -1.0271 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6440 -1.2000 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 2.5919 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2424 3.2914 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4036 1.9262 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 3.1620 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -3.3804 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 -3.1853 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6695 -4.3445 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 -0.8302 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6805 0.0836 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 -1.6854 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3,4,5-trimethoxyphenyl)methyl]piperazine
4.2 InChl
InChI=1S/C14H22N2O3/c1-17-12-8-11(9-13(18-2)14(12)19-3)10-16-6-4-15-5-7-16/h8-9,15H,4-7,10H2,1-3H3
4.3 InChlKey
OVEVYSWOILUFMF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)CN2CCNCC2
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
