3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
1.5973 -4.1697 0.8045 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5528 -0.0189 2.5469 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 1.4902 2.2814 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1009 2.0453 2.0951 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -0.0619 -2.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 2.0364 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2366 -0.4763 -1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 3.5393 -1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2415 1.4097 -1.0047 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8616 -0.4978 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3778 -1.8460 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9958 -0.6019 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1529 0.7639 0.3643 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5643 -0.0565 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 -0.2789 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 0.3113 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0747 0.0904 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 1.0793 1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 -1.6107 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0927 -0.8385 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2825 2.3922 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 -2.5436 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 -2.1571 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 -2.4566 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9589 -2.4156 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9917 -0.3367 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8100 -0.3818 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0781 -0.3732 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 -1.9242 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 1.6517 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7317 -2.8823 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8204 -1.2507 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 20 1 0 0 0 0
7 32 1 0 0 0 0
8 21 2 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 16 3 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
17 20 1 0 0 0 0
19 22 2 0 0 0 0
19 29 1 0 0 0 0
20 23 2 0 0 0 0
22 23 1 0 0 0 0
23 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-8-hydroxy-4-[2-(1-hydroxycyclopropyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
4.2 InChl
InChI=1S/C14H9ClF3NO4/c15-7-5-8-10(9(20)6-7)19-11(21)23-13(8,14(16,17)18)4-3-12(22)1-2-12/h5-6,20,22H,1-2H2,(H,19,21)
4.3 InChlKey
WILFXLMJFSKQRP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1(C#CC2(C3=C(C(=CC(=C3)Cl)O)NC(=O)O2)C(F)(F)F)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
