3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-6.5692 -0.0020 -0.2753 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3078 1.0815 -1.6677 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2907 -1.0929 -1.6551 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8272 0.0068 -0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0329 -0.0053 -1.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0282 -0.0032 2.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8949 -0.0043 1.1077 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 -0.0026 -0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -0.0019 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -1.2497 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2077 1.2512 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 -1.1758 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 1.1856 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 -0.0053 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 -2.5052 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7823 2.5037 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 -2.3369 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 2.3514 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4819 -3.6632 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4571 3.6665 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -3.5791 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 3.5903 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 -0.0030 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2176 -0.0022 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2976 -0.0028 1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 -0.0017 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 -0.0024 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 -2.5882 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 2.5805 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8748 -2.2791 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8605 2.2999 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6306 -0.0044 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1505 -4.6306 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1192 4.6314 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1148 -4.4805 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 4.4954 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0977 -0.0028 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 14 2 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
7 32 1 0 0 0 0
8 23 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
17 21 1 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-9H-xanthene-9-carboxamide
4.2 InChl
InChI=1S/C18H11F3N2O3/c19-18(20,21)14-9-25-17(22-14)23-16(24)15-10-5-1-3-7-12(10)26-13-8-4-2-6-11(13)15/h1-9,15H,(H,22,23,24)
4.3 InChlKey
GSGDLBUOSWGZER-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)NC4=NC(=CO4)C(F)(F)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
