3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-0.2143 1.9472 -1.6408 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 0.5276 1.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 2.4485 -1.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7184 1.2332 -0.1707 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 1.4694 0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0466 0.8969 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 -0.3649 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 1.3660 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 1.0220 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9264 -0.6476 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4869 0.0509 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 1.8665 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4643 2.0014 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 -1.3526 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 0.3401 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1654 1.5885 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4556 -1.9095 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3365 -2.6008 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3648 -0.0526 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -1.0422 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 -2.8787 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9900 -1.2718 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8482 -2.2614 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 -2.3761 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6388 1.4773 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 2.1934 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4293 2.8438 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 -1.1836 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7482 0.1449 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7806 2.3435 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4911 -2.1488 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -3.3566 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 0.8005 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -0.9659 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0860 -3.8507 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6784 -1.3611 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 -3.1210 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 -3.3253 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
2 9 2 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-benzyl-2-naphthalen-1-yl-1,2,4-thiadiazolidine-3,5-dione
4.2 InChl
InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
4.3 InChlKey
PMJIHLSCWIDGMD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C(=O)N(SC2=O)C3=CC=CC4=CC=CC=C43
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
