3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
1.2432 -2.0332 0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6926 -0.5601 -1.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5076 0.6470 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3982 0.0721 1.4743 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 -0.9274 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 -0.6831 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9937 -0.0981 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1707 0.1996 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8533 -1.1440 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -1.5294 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8427 0.6045 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8535 -1.0881 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 1.0459 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 1.2184 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5685 -0.6198 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5871 -0.1667 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 1.9624 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6627 1.3486 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8502 0.5741 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8875 1.1776 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 -0.7884 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 -1.9941 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3247 0.1253 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 -2.5379 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 1.3069 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 -1.7798 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 2.0540 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8640 1.6737 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6887 1.5884 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3752 -1.6403 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6854 -1.0662 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4102 -0.4842 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3840 2.9904 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3304 1.8858 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8075 1.7130 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 3 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(prop-2-ynylamino)-N-(pyridin-3-ylmethyl)benzamide
4.2 InChl
InChI=1S/C16H15N3O/c1-2-9-18-15-7-5-14(6-8-15)16(20)19-12-13-4-3-10-17-11-13/h1,3-8,10-11,18H,9,12H2,(H,19,20)
4.3 InChlKey
IJTZFBIEHQXDMC-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CCNC1=CC=C(C=C1)C(=O)NCC2=CN=CC=C2
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
