3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
7.2935 -0.7180 0.2441 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3807 0.5939 1.7104 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7593 -1.4860 1.5804 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 1.1125 -0.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 -3.0682 -0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 -0.1369 2.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8238 -2.1488 -1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 0.7318 -0.9393 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 -1.2961 1.4628 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1469 1.1831 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8765 0.3216 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8443 0.7877 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 0.6340 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 2.4659 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0356 -0.0401 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7594 0.3041 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 0.6872 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 1.0009 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 0.6363 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3735 -1.0518 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8557 2.8593 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5752 1.9700 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3199 -0.0460 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3278 0.2921 -2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0962 -0.4030 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3024 1.6599 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 -2.1627 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9877 -4.1938 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -0.4889 3.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 1.3279 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8159 -0.2796 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 3.1705 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5495 0.2797 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6456 -0.0002 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 0.9048 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2406 3.8584 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5204 2.2764 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 -0.3110 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5498 0.2893 -3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 2.1294 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 2.4540 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0002 0.9104 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8749 -4.7475 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0934 -3.8661 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 -4.8516 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 -0.9222 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2725 0.4168 3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 -1.1975 3.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
7 27 2 0 0 0 0
8 18 2 0 0 0 0
9 20 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
11 20 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 21 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 23 2 0 0 0 0
15 25 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
18 26 1 0 0 0 0
19 24 2 0 0 0 0
19 35 1 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
4.2 InChl
InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+
4.3 InChlKey
ONCZDRURRATYFI-TVJDWZFNSA-N
4.4 Canonical SMILES
CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F
4.5 lsomeric SMILES
C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)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
