3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
-0.0972 1.5247 0.0880 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0974 1.7217 -1.8197 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 -4.4625 0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4370 -3.6995 -0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8831 1.1438 0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 0.5101 2.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9404 0.2875 -0.3463 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.8219 1.0270 1.5588 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 0.9586 0.7298 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 -1.0140 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0207 0.5807 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 -2.1416 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 1.6213 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 1.2337 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 2.9732 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 -3.5010 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 2.1980 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 3.9375 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7238 3.5499 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0832 0.7813 2.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9899 -5.8128 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2061 0.8657 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -6.7498 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9241 1.2132 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4239 1.1133 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 0.1398 -2.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 -1.1333 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 -1.1111 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 0.9149 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 -0.3074 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 -2.0351 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2106 -2.1352 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2737 0.1838 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 3.2927 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8248 1.8964 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 4.9898 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4076 4.3005 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7631 1.6305 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 0.6483 3.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6555 -0.1308 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 -6.0186 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 -5.9546 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9870 -6.6069 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0890 -6.5438 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 -7.7931 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8414 2.0807 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8536 0.8207 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6898 0.3610 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 -0.4907 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7088 -0.3797 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2442 0.3129 -3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 22 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 24 2 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[benzyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylamino]propanoate
4.2 InChl
InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-
4.3 InChlKey
GMAUQNJOSOMMHI-JXAWBTAJSA-N
4.4 Canonical SMILES
CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)ON=C(C)SC
4.5 lsomeric SMILES
CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)O/N=C(/C)\SC
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
