3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
2.8081 -0.4008 -1.7677 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 0.3764 2.7188 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 -4.4265 -0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9880 3.9893 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0104 0.0563 -1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -3.6894 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 -1.8873 0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 -0.9109 0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 -1.5153 0.6402 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7725 -2.0610 -0.3506 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0111 -2.4411 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1287 -0.0473 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 -3.5423 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 0.4332 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 0.8288 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 -0.8187 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 1.7897 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2199 2.1852 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7063 2.6657 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7583 -0.0325 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 -0.2826 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6442 1.0839 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 4.4127 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0365 0.5838 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7263 1.9503 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9224 1.7002 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 -1.6979 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 -1.6618 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 -2.1411 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6021 -2.5809 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -4.5823 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 -2.5595 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2785 2.0950 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0638 2.8625 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8193 -1.7023 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 -1.1490 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 1.3443 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6520 5.4926 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 4.2510 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4477 3.9501 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9679 0.3892 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 2.8201 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7649 2.3748 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 16 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 32 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 36 1 0 0 0 0
22 25 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea
4.2 InChl
InChI=1S/C18H17F2N3O3/c1-26-11-7-13(19)15(14(20)8-11)12-9-21-17(24)16(12)23-18(25)22-10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,21,24)(H2,22,23,25)/t12-,16-/m0/s1
4.3 InChlKey
FJZNNKJZHQFMCK-LRDDRELGSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)F)C2CNC(=O)C2NC(=O)NC3=CC=CC=C3)F
4.5 lsomeric SMILES
COC1=CC(=C(C(=C1)F)[C@@H]2CNC(=O)[C@H]2NC(=O)NC3=CC=CC=C3)F
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
