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
1.5970 -4.1698 0.8045 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5528 -0.0188 2.5470 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0024 1.4903 2.2813 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1008 2.0454 2.0951 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1988 -0.0610 -2.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 2.0365 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -0.4765 -1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4595 3.5392 -1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2416 1.4096 -1.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 -0.4975 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3770 -1.8463 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9958 -0.6028 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 0.7640 0.3643 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5643 -0.0563 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 -0.2789 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 0.3115 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0747 0.0902 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 1.0794 1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 -1.6107 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0926 -0.8388 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2826 2.3921 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 -2.5436 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 -2.1572 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 -2.4159 -1.2124 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7777 -2.4569 0.1689 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8099 -0.3832 1.1165 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9919 -0.3381 -0.2631 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0783 -0.3727 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1264 -1.9241 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 1.6515 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7315 -2.8825 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8203 -1.2509 -1.5371 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
M ISO 4 24 2 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-8-hydroxy-4-[2-(2,2,3,3-tetradeuterio-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)/i1D2,2D2
4.3 InChlKey
WILFXLMJFSKQRP-LNLMKGTHSA-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
[2H]C1(C(C1(C#CC2(C3=C(C(=CC(=C3)Cl)O)NC(=O)O2)C(F)(F)F)O)([2H])[2H])[2H]
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
