3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
6.0776 2.6795 -0.1253 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5102 -1.6919 1.6649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 -1.6944 -1.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1051 2.6740 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 -0.6970 -0.4572 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7282 -0.7091 0.4607 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 -2.3118 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -3.6102 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2806 -3.6123 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 -1.5347 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 -1.5378 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 0.1508 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 0.1562 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 0.9187 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 0.2307 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 0.9274 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 0.2377 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 1.7667 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5968 1.0787 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3661 1.7801 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5929 1.0904 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 1.8467 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0264 1.8616 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 -3.9200 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 -3.9535 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 -3.9257 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 -3.9557 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 -0.7016 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 -0.7129 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7691 0.8663 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 -0.3321 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 0.8734 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 -0.3274 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7083 2.3624 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1041 1.1329 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7041 2.3805 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1084 1.1548 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4385 2.6035 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 22 1 0 0 0 0
4 38 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
4.2 InChl
InChI=1S/C17H15FN2O3/c18-11-1-3-12(4-2-11)19-15(22)17(9-10-17)16(23)20-13-5-7-14(21)8-6-13/h1-8,21H,9-10H2,(H,19,22)(H,20,23)
4.3 InChlKey
FSFMBVMXIPQPMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1(C(=O)NC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)F
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
