3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 0 0 0 0 0 0999 V2000
-4.9795 1.5126 -0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9671 1.4585 0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3377 -0.9476 1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2992 -0.8498 -1.3684 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1870 -0.4669 -0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2083 -0.5078 0.5682 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 0.2719 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -0.5935 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2607 -0.5916 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 0.2686 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5443 0.2264 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 -0.5673 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 -0.6336 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0343 0.2852 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0399 0.2322 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5014 0.1169 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5146 0.0967 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1722 0.3140 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1317 0.3749 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 0.9431 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 0.9020 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3239 -1.2813 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 -1.2060 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.2764 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3430 -1.2143 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 0.9734 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5950 0.8737 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6271 0.9256 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4651 0.8399 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7098 -1.1896 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 -1.2343 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7524 -1.3100 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 -1.2397 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1176 -1.4805 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1564 -1.5212 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4169 1.0739 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0831 -0.5749 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4314 1.0241 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1322 -0.6124 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5687 0.9528 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1589 0.7691 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4922 1.0320 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1131 0.8444 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7732 -0.7825 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6999 -0.6333 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 18 1 0 0 0 0
3 44 1 0 0 0 0
4 19 1 0 0 0 0
4 45 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N'-bis(2-hydroxyethyl)nonanediamide
4.2 InChl
InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)
4.3 InChlKey
PAHZPHDAJQIETD-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCCC(=O)NCCO)CCCC(=O)NCCO
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
