3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
11.5789 0.0680 -0.0332 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.6321 1.8190 0.8057 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1801 -2.4187 -0.6812 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5069 0.4895 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4139 -0.5868 -1.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1279 -1.1934 -1.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8775 0.6865 -0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7777 0.7924 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9855 0.1234 -0.1868 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9788 -1.3349 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 -2.2064 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 -2.7568 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6313 -0.2153 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0814 -0.1458 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8663 -0.6333 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6875 0.4079 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2570 -0.5672 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0783 0.4741 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8631 -0.0134 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 1.5170 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 1.3258 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 1.9289 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5949 0.5448 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 0.9700 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6713 1.7511 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7746 0.3670 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 0.0474 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3743 -0.3048 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1145 -0.4975 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5725 0.8634 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3594 -1.2921 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7556 1.0444 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5426 -1.1112 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7406 0.0571 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8003 -1.1041 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 -2.0659 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1186 -2.5468 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3832 -3.4670 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9911 -2.9600 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.0571 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0965 0.7875 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8562 -0.9483 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5370 0.9067 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 2.4983 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 1.4841 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 2.5378 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 0.0682 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1517 2.2265 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 -0.2516 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 1.2624 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0808 0.6568 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9095 1.9540 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3096 -1.8799 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6618 0.1979 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 30 1 0 0 0 0
3 31 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 27 2 0 0 0 0
6 29 2 0 0 0 0
7 13 2 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
8 50 1 0 0 0 0
9 27 1 0 0 0 0
9 29 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 26 2 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 52 1 0 0 0 0
33 34 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-[[(E)-[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
4.2 InChl
InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+
4.3 InChlKey
PCKNFPQPGUWFHO-UQRQXUALSA-N
4.4 Canonical SMILES
C1CC1C(=NOCC2=CC=C(C=C2)NC(=O)NC(=O)C3=C(C=CC=C3F)F)C4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
C1CC1/C(=N\OCC2=CC=C(C=C2)NC(=O)NC(=O)C3=C(C=CC=C3F)F)/C4=CC=C(C=C4)Cl
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
