3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 1 0 0 0 0 0999 V2000
-1.9721 1.7715 0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7819 0.8326 -1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9701 -3.5938 -0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 0.4299 -1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 -1.6753 -0.7329 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4815 0.3268 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6253 -0.7048 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 -0.6851 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 -0.5752 0.2389 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9160 -0.8615 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2708 -0.9233 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 0.7327 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 3.0741 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 4.1065 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3891 -2.6313 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 0.3763 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 0.1089 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7155 -1.6389 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8511 0.2617 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7822 -1.4855 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 -0.5929 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 -0.0329 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7760 -1.7839 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0539 -1.0655 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2948 -1.7855 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1149 3.2603 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 3.1308 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0762 3.9225 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3248 4.0494 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2207 5.1165 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 15 2 0 0 0 0
6 11 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2,6-diisocyanatohexanoate
4.2 InChl
InChI=1S/C10H14N2O4/c1-2-16-10(15)9(12-8-14)5-3-4-6-11-7-13/h9H,2-6H2,1H3/t9-/m0/s1
4.3 InChlKey
IGWTZHMYJZZIGC-VIFPVBQESA-N
4.4 Canonical SMILES
CCOC(=O)[C@H](CCCCN=C=O)N=C=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
