3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-0.3731 -2.8282 -1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 -1.3837 0.2703 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 -2.5098 -0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8080 -0.6371 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 -1.5945 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 0.1384 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 -0.4409 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6323 1.4348 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 -0.4845 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 -0.4327 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3185 0.6660 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 2.1603 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 0.5892 -1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1494 0.2926 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1164 1.7398 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8974 1.5891 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 1.7013 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 0.0859 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 -1.2827 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 -2.5081 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 -1.7496 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 1.8920 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7498 -1.3441 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3575 -1.4390 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8363 0.7058 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4427 3.1696 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 0.5595 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1297 -0.1515 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2264 2.6030 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6812 2.1539 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 2.5367 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dibenzylnitrous amide
4.2 InChl
InChI=1S/C14H14N2O/c17-15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
4.3 InChlKey
RZJLAUZAMYYGMS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)N=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
