3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-2.9855 1.1464 -0.4269 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 0.4799 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1021 2.3573 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 1.0935 -1.7633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 1.6770 1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6327 -0.1708 0.4619 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3423 0.6795 -0.5364 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 -1.5428 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 -2.4665 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8350 -2.0391 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2257 0.1047 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 0.7505 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 1.0079 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 -1.2012 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 0.8104 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -1.8014 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2014 0.2103 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 -1.0956 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 -1.9010 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 -1.5562 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 -3.4851 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6373 -2.4969 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5798 -0.0845 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1601 -1.0617 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7490 -1.9845 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6189 -2.7640 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0891 0.0518 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7670 0.3564 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1333 1.8344 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9166 -1.7620 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 1.8276 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9575 -2.8183 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8432 0.7596 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4242 -1.5628 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
5 13 2 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-(propylsulfamoyl)carbamate
4.2 InChl
InChI=1S/C11H16N2O4S/c1-2-8-12-18(15,16)13-11(14)17-9-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3,(H,13,14)
4.3 InChlKey
BHFKHUVQEIMGGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNS(=O)(=O)NC(=O)OCC1=CC=CC=C1
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
