3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-6.4320 -0.1343 -0.0261 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4284 -0.1315 -0.0084 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9325 0.5185 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 0.5094 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6009 -0.8559 -1.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6262 -0.8179 1.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6287 -0.8185 1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6015 -0.8472 -1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4783 1.2239 -0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4645 1.2342 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 0.5044 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2577 -0.3581 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 -0.3586 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5210 0.5078 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5293 0.5022 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7937 -0.3299 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7913 -0.3484 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 1.1635 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 1.1477 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 -1.0167 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2622 -1.0008 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 -1.0028 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 -1.0169 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 1.1674 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 1.1717 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5294 1.1363 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5458 1.1902 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8393 -0.9672 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8081 -0.9715 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 -0.9638 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 -1.0073 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5026 1.8006 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4782 1.7905 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4669 1.7881 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4778 1.8235 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 9 1 0 0 0 0
2 4 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 10 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-sulfamoyloxyheptyl sulfamate
4.2 InChl
InChI=1S/C7H18N2O6S2/c8-16(10,11)14-6-4-2-1-3-5-7-15-17(9,12)13/h1-7H2,(H2,8,10,11)(H2,9,12,13)
4.3 InChlKey
GOJJWDOZNKBUSR-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCCOS(=O)(=O)N)CCCOS(=O)(=O)N
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
