3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
5.2117 -1.2035 0.6013 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4070 0.0142 -0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 0.0229 0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8469 1.1248 -0.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 1.2852 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 -1.1352 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5694 1.1021 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5269 -1.2404 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0077 0.0166 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6349 -0.1064 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 1.0413 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 -1.0059 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 1.0434 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 -1.0035 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 0.0211 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2362 0.0232 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 1.6655 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 2.0378 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 -2.0780 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0976 -1.0190 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1066 2.0477 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5544 0.8948 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 -1.5231 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0324 -2.0470 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1537 -0.8875 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 -0.3518 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1849 0.8251 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 1.8449 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 -1.8042 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 1.8447 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6076 -1.8024 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 1.8885 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8581 1.1977 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-methylpiperazin-1-yl)benzenecarbothioamide
4.2 InChl
InChI=1S/C12H17N3S/c1-14-6-8-15(9-7-14)11-4-2-10(3-5-11)12(13)16/h2-5H,6-9H2,1H3,(H2,13,16)
4.3 InChlKey
GYJRSAILKVORJT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)C(=S)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
