3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-5.4276 -1.1905 -1.7186 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2972 0.6157 0.8209 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0842 2.5770 -0.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4891 1.1043 1.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9663 1.2982 -0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5889 -0.1476 -0.5201 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9912 -1.5652 -0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8410 -0.8162 0.5480 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7884 -0.0276 -0.4741 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0350 0.4859 0.3057 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5024 -1.6432 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9682 -2.0805 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 -1.6313 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 0.3861 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 1.4667 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9444 0.0241 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 -0.5843 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3146 0.8024 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -0.4132 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 0.9736 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 0.3658 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 -2.1436 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 -0.7171 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7928 0.3384 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 0.9707 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 -2.6664 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -1.1740 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 -2.6547 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3468 -1.7752 2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3978 -0.7183 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 3.2323 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 -1.1910 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 1.3057 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 1.5838 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C15H13Cl2NO3/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(20)21/h1-4,6-8,12-13H,5H2,(H,18,19)(H,20,21)
4.3 InChlKey
YSDNWNOGHQYWPK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2C=CC1C(C2C(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)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
