3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-7.9059 1.3856 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0346 -0.6440 -0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2789 -0.0495 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 0.4711 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 -0.4209 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 -0.3710 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 0.3627 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9123 0.4658 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4912 -0.4786 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1872 -0.3820 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 0.3092 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4701 0.4517 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 -0.5830 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7489 -0.3874 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3637 0.2038 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9939 0.4953 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6261 -0.6590 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2691 -0.3272 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9069 0.1574 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 1.0930 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 1.1486 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 -1.0600 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 -1.0899 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6475 -1.0404 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 -1.0106 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2216 1.0206 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 1.0207 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9275 1.1187 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9018 1.1211 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 -1.1091 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4601 -1.1627 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1519 -1.0710 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2185 -1.0003 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 0.9591 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 0.9669 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4557 1.0322 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4808 1.1759 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0486 -1.2404 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9949 -1.2329 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7453 -1.1162 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7726 -0.9549 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3642 0.8563 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3982 0.8703 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9860 1.0431 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9890 1.2401 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6339 -1.3185 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6298 -1.2913 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3233 -0.8608 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1461 0.3232 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3208 -1.0630 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9859 -1.6575 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7923 -0.3772 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7626 -0.4359 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 3 1 0 0 0 0
2 19 1 0 0 0 0
2 51 1 0 0 0 0
3 52 1 0 0 0 0
3 53 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
hexadecanehydrazide
4.2 InChl
InChI=1S/C16H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18-17/h2-15,17H2,1H3,(H,18,19)
4.3 InChlKey
SSVSELJXJJCANX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC(=O)NN
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
