3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
2.3338 1.7586 1.2920 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 -1.2414 0.5924 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.4270 0.3183 -0.0493 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 1.1244 2.2083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 2.8078 1.7766 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 -1.0111 1.9772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6361 -2.5647 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 -4.0696 -0.6142 O 0 5 0 0 0 0 0 0 0 0 0 0
1.8541 -3.3801 0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3926 2.5169 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0114 -3.1615 -0.1120 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.5703 -0.6376 -2.8914 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1390 2.1627 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 0.4732 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 3.5776 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2138 3.0106 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 1.0925 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 3.9059 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9686 -0.0816 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 -0.8193 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5766 0.7393 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 -0.7726 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 -1.8457 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3422 -0.2871 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8237 -1.5796 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2357 -1.3324 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 0.1557 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5726 -0.9639 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3768 0.5245 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 -0.3848 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1430 -0.0353 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 4.0112 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1457 2.9921 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 1.2538 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9248 4.7021 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7716 -1.0160 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9974 1.7398 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3416 -0.0792 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4486 -2.3539 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 -2.0522 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 0.6080 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1692 -1.3984 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8211 1.2482 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 31 1 0 0 0 0
8 11 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 23 1 0 0 0 0
12 30 3 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 30 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 28 1 0 0 0 0
26 40 1 0 0 0 0
27 29 2 0 0 0 0
27 41 1 0 0 0 0
28 31 2 0 0 0 0
28 42 1 0 0 0 0
29 31 1 0 0 0 0
29 43 1 0 0 0 0
M CHG 2 8 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-(4-fluorophenyl)sulfonyl-3-[1-(3-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile
4.2 InChl
InChI=1S/C19H12FN3O6S2/c20-14-6-8-17(9-7-14)30(26,27)19(13-21)11-15-4-2-10-22(15)31(28,29)18-5-1-3-16(12-18)23(24)25/h1-12H/b19-11+
4.3 InChlKey
GUCUORSUHTZMBW-YBFXNURJSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)S(=O)(=O)N2C=CC=C2C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)F)[N+](=O)[O-]
4.5 lsomeric SMILES
C1=CC(=CC(=C1)S(=O)(=O)N2C=CC=C2/C=C(\C#N)/S(=O)(=O)C3=CC=C(C=C3)F)[N+](=O)[O-]
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
