3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
3.9723 4.7613 1.9483 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 -0.5572 0.2886 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0228 -3.1385 -0.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 -1.8924 0.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0266 1.2213 0.9946 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.8439 -0.2120 2.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 -0.0445 -1.0579 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.0074 0.4857 1.1230 N 0 3 0 0 0 0 0 0 0 0 0 0
1.9615 -4.2642 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 -0.9241 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 1.2471 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 -0.6659 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 -2.0060 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 2.1258 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4942 -4.6286 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 -5.4145 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -3.8905 1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0558 -0.0890 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8826 0.8099 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 3.0507 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 2.0153 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0369 1.1184 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0484 0.4433 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 3.8649 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1465 2.8295 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 3.7542 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6837 -1.3621 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 -0.4085 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2114 1.8180 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 1.1043 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7874 -1.7465 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6775 -0.5756 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4104 -5.6352 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 -4.6185 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 -3.9710 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -6.3197 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 -5.6532 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7456 -5.1376 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8435 -4.7902 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 -3.2432 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5875 -3.3777 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 1.2281 -2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 3.1473 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6886 1.3208 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 1.8033 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8615 4.5816 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0292 2.7360 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 13 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetate
4.2 InChl
InChI=1S/C18H21ClN2O4S/c1-18(2,3)25-17(22)12-20(10-13-4-6-14(19)7-5-13)11-15-8-9-16(26-15)21(23)24/h4-9H,10-12H2,1-3H3
4.3 InChlKey
WYSLOKHVFKLWOU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CN(CC1=CC=C(C=C1)Cl)CC2=CC=C(S2)[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
