3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
3.9021 -0.7176 -1.4282 S 0 0 0 0 0 0 0 0 0 0 0 0
8.1626 -1.1152 0.2434 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6590 1.0606 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6494 0.4100 -0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1764 -2.0918 0.0347 O 0 5 0 0 0 0 0 0 0 0 0 0
-9.6421 0.0004 -0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0611 0.6787 0.5259 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8282 -0.8945 -0.1058 N 0 3 0 0 0 0 0 0 0 0 0 0
3.7145 0.3179 0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9154 -0.4813 0.2358 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6897 -0.8811 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 1.5583 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 1.2526 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3285 -0.0626 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6462 1.3472 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8147 0.8750 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 1.0643 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 0.5920 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3174 0.6867 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5556 -0.8516 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3739 0.5265 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 0.1530 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3424 -2.1098 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 -1.1719 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7294 1.1308 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5491 -1.5192 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0618 0.7837 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4716 -0.5413 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 -0.2977 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6724 -1.2993 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 0.8765 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0064 -1.9097 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2030 -0.2163 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 2.3118 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 2.0508 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 1.6384 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 0.8122 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 1.1606 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0119 0.3017 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7271 -0.5457 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8728 -0.0476 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9665 -0.1507 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 1.5575 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0234 -2.9283 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1665 -2.4383 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4142 -1.9434 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5070 -1.9431 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4217 2.1661 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8324 -2.5612 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7525 1.5717 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate
4.2 InChl
InChI=1S/C20H22N2O5S/c1-2-26-20(23)18-13-28-19(21-18)11-14-5-9-17(10-6-14)27-12-15-3-7-16(8-4-15)22(24)25/h3-10,18-19,21H,2,11-13H2,1H3
4.3 InChlKey
ZVYIJXLMBWCGHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1CSC(N1)CC2=CC=C(C=C2)OCC3=CC=C(C=C3)[N+](=O)[O-]
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
