3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
1.5594 0.9057 0.2733 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 1.6839 0.9891 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0083 -0.1787 -0.6178 P 0 0 2 0 0 0 0 0 0 0 0 0
-0.1420 -1.6453 0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -0.3065 -2.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3528 0.5006 2.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4944 0.6130 -0.2899 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3191 1.2171 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0603 -0.0090 -0.1321 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7247 1.3536 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3199 0.6938 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 0.8295 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9438 -1.4184 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5087 2.1073 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1691 -2.5333 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 -3.8135 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 0.5975 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8854 2.1947 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 -0.0793 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 2.1513 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2747 0.4121 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3115 0.7250 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1990 0.1016 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -1.9417 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 -2.0253 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6722 -1.4182 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 2.1214 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 2.8002 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4888 2.4910 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 -2.0689 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 -2.7433 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 -4.5246 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 -4.2791 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 -3.6070 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 15 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-2-one
4.2 InChl
InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3
4.3 InChlKey
DUFVKSUJRWYZQP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)SP(=O)(N1CCSC1=O)OCC
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
