3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-1.6587 0.5235 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1300 -2.1724 0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 1.2120 1.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3982 1.0983 -0.7371 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 0.8623 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 0.3799 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 -0.3064 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 1.5456 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5944 0.1435 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5169 -1.0129 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 0.9678 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 0.3433 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 -0.1443 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 0.7713 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1382 -1.5131 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0710 0.3183 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -1.9662 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3025 -1.0504 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4406 1.3804 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 1.5867 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6138 -0.3301 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4679 -0.1657 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8733 -0.8130 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0114 -1.0455 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 2.0720 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 2.2610 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7381 0.8847 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8967 0.5923 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 0.8561 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5857 -0.7574 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 1.2944 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 -0.3840 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7033 1.8402 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 -2.2362 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8232 1.0312 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 -3.0319 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2351 -1.4032 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-(6-oxohexyl)carbamate
4.2 InChl
InChI=1S/C14H19NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9,11H,1-2,6-7,10,12H2,(H,15,17)
4.3 InChlKey
XPGMGPSEWHRDSL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NCCCCCC=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
