3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 0 0 0 0 0 0999 V2000
7.0108 -0.7103 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0410 1.3421 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0570 -0.2560 0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4644 -0.4856 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7224 0.3911 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 0.3198 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0226 -0.4135 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -0.5557 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2811 0.4601 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4006 0.2481 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5837 -0.3476 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6375 -0.6487 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8307 0.5324 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9380 0.1238 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 1.0113 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6759 1.0777 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 -1.1438 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4883 -1.1352 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 0.9669 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 0.9807 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 -1.0002 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 -1.1310 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 -1.1852 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 -1.2337 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 1.1469 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2438 1.0803 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 0.8467 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 0.9587 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5615 -1.0584 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6389 -0.9421 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 -1.2317 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6403 -1.3391 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7891 1.1131 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8588 1.2446 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0558 -0.9067 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8569 0.3597 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8577 -0.2160 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 37 1 0 0 0 0
2 14 2 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-aminoundecanoic acid
4.2 InChl
InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)
4.3 InChlKey
GUOSQNAUYHMCRU-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCCCCN)CCCCC(=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
