3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
4.7393 -1.0290 -0.4039 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6808 0.7932 -1.5769 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9395 2.2262 0.6828 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8022 1.0993 0.8570 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9992 0.3899 1.8548 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 0.9612 -0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 -2.2054 1.5465 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.1795 -3.3749 -0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 -1.0628 -1.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 -2.3157 0.3747 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.2558 -0.0679 3.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 0.0261 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 0.1757 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1456 -0.2509 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 -1.1969 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9565 -1.0584 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 0.9720 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 0.8333 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5984 -0.3571 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4630 0.9826 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5229 0.1810 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2206 1.0220 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9463 -0.0708 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1245 0.8469 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8493 2.0682 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8001 0.4121 2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 -1.7937 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3924 1.8234 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0341 1.5804 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 -0.9348 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 1.1516 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6267 2.0304 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2506 0.7793 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5310 -0.0552 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7163 2.1594 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 2.9802 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9188 2.0135 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
3 20 1 0 0 0 0
4 20 1 0 0 0 0
5 20 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
9 23 2 0 0 0 0
10 15 1 0 0 0 0
11 26 3 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 20 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
24 25 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
M CHG 2 7 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl (E)-2-(cyanomethyl)-3-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]prop-2-enoate
4.2 InChl
InChI=1S/C15H11F5N2O4/c1-2-26-13(23)10(5-6-21)7-9-3-4-11(8-12(9)22(24)25)14(16,17)15(18,19)20/h3-4,7-8H,2,5H2,1H3/b10-7+
4.3 InChlKey
YDDGBMMTEJHUFA-JXMROGBWSA-N
4.4 Canonical SMILES
CCOC(=O)C(=CC1=C(C=C(C=C1)C(C(F)(F)F)(F)F)[N+](=O)[O-])CC#N
4.5 lsomeric SMILES
CCOC(=O)/C(=C/C1=C(C=C(C=C1)C(C(F)(F)F)(F)F)[N+](=O)[O-])/CC#N
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
