3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-3.0842 2.5944 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0373 -0.6861 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 2.5626 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 0.4205 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6108 3.3913 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1645 -0.1503 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3547 1.0437 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 1.2392 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 -0.7281 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5552 -0.7273 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 -0.5862 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3381 -1.8832 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3373 -1.8822 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7287 -2.4601 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0131 0.1861 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2256 -1.7410 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 0.6687 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 -1.6421 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4454 0.7678 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2267 -0.3877 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 -0.2918 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2575 -0.2904 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6427 -2.3335 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 -2.3318 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 -3.3595 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3937 -0.8519 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 -2.7253 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 1.5900 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 -1.6109 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2255 -2.5417 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9208 1.7444 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3101 -0.3105 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 29 1 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
4 15 2 3 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
10 13 2 0 0 0 0
10 22 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(5-phenylthiadiazol-4-yl)methylideneamino]aniline
4.2 InChl
InChI=1S/C15H12N4S/c1-3-7-12(8-4-1)15-14(18-19-20-15)11-16-17-13-9-5-2-6-10-13/h1-11,17H
4.3 InChlKey
IRFITCFAXJQRDV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(N=NS2)C=NNC3=CC=CC=C3
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
