3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
0.7977 1.6304 -0.4397 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 -1.6417 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7210 -0.5636 0.2348 O 0 5 0 0 0 0 0 0 0 0 0 0
6.2112 1.5187 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 0.4983 -0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 -0.8615 0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8761 0.3358 0.0106 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.9110 0.1680 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8834 -0.8644 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4093 0.7230 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2997 -0.3060 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8270 1.2775 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7922 0.2433 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5555 -0.4492 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 0.2677 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 0.6416 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 -0.6656 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 0.9969 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 -1.6500 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 0.0039 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 -1.3031 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8425 0.9944 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9121 -1.7619 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5418 -1.1929 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7376 1.5139 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3875 -0.0648 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9800 -1.0910 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3202 0.4919 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 2.1657 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1756 1.6013 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7824 0.6948 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9076 -0.5818 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 1.4600 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8210 2.0248 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4594 -2.6740 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8306 -2.0901 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 14 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 15 2 0 0 0 0
6 17 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
4.2 InChl
InChI=1S/C14H15N3O3S/c18-13(9-4-2-1-3-5-9)16-14-15-11-7-6-10(17(19)20)8-12(11)21-14/h6-9H,1-5H2,(H,15,16,18)
4.3 InChlKey
VMAKFFKOZSLHDW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=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
