3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
4.6153 1.6799 0.6345 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2676 2.2522 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 -1.8514 0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 0.1768 0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8472 -0.3952 0.1264 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9158 0.5097 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2058 -0.8644 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 0.9307 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5376 0.0102 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 -1.7769 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8228 -1.3410 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9738 1.4222 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5453 -1.2854 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2988 0.9863 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5839 -0.3649 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7064 -0.4307 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 0.0525 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1453 0.4380 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7389 0.5481 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9207 -1.8046 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 -0.6341 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2824 1.7420 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 -2.8378 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 -2.0830 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 2.4895 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7916 -2.3366 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1085 1.7024 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6156 -0.7034 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 1.5164 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7664 0.3915 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8369 -2.5369 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1857 -2.0518 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9152 -1.9136 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8482 2.6476 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 2.6801 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1355 1.1808 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
4 36 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 29 1 0 0 0 0
19 22 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-(1-hydroxynaphthalen-2-yl)methylideneamino]-3-methylthiophene-2-carboxamide
4.2 InChl
InChI=1S/C17H14N2O2S/c1-11-8-9-22-16(11)17(21)19-18-10-13-7-6-12-4-2-3-5-14(12)15(13)20/h2-10,20H,1H3,(H,19,21)/b18-10+
4.3 InChlKey
NZWTWRNHYZNWNW-VCHYOVAHSA-N
4.4 Canonical SMILES
CC1=C(SC=C1)C(=O)NN=CC2=C(C3=CC=CC=C3C=C2)O
4.5 lsomeric SMILES
CC1=C(SC=C1)C(=O)N/N=C/C2=C(C3=CC=CC=C3C=C2)O
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
