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
-0.0009 -1.3023 -0.0004 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 -2.0247 0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7798 -2.0221 -0.9914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 3.1049 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7394 -1.8318 -0.8655 O 0 5 0 0 0 0 0 0 0 0 0 0
7.7399 -1.8312 0.8668 O 0 5 0 0 0 0 0 0 0 0 0 0
-8.1218 -0.8519 1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1221 -0.8525 -1.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3938 -1.0588 0.0606 N 0 3 0 0 0 0 0 0 0 0 0 0
7.3941 -1.0588 -0.0598 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.1185 -0.2309 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 -0.2318 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2365 1.0672 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2367 1.0666 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 1.8804 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 1.5746 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 1.5745 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6545 0.9105 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 0.9104 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 0.0354 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0818 0.0360 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5024 1.1145 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5025 1.1136 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 -0.6132 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3137 -0.6127 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 0.4658 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 0.4650 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1398 -0.3983 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1401 -0.3983 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 -0.0628 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0544 -0.7803 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 -0.0637 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 -0.7818 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 2.5404 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 2.5406 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4505 -0.1461 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -0.1449 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2035 1.7846 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 1.7830 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 -1.2794 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 -1.2783 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3518 0.6573 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3519 0.6559 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
4 15 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 36 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 27 2 0 0 0 0
23 39 1 0 0 0 0
24 28 2 0 0 0 0
24 40 1 0 0 0 0
25 29 2 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 42 1 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
M CHG 4 5 -1 6 -1 9 1 10 1
4. 国际命名与标识
4.1 IUPAC Name
(3Z,5Z)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one
4.2 InChl
InChI=1S/C19H14N2O7S/c22-19-15(9-13-1-5-17(6-2-13)20(23)24)11-29(27,28)12-16(19)10-14-3-7-18(8-4-14)21(25)26/h1-10H,11-12H2/b15-9+,16-10+
4.3 InChlKey
SSAMIOWVUGBIJK-KAVGSWPWSA-N
4.4 Canonical SMILES
C1C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])CS1(=O)=O
4.5 lsomeric SMILES
C\1S(=O)(=O)C/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)/C1=C/C3=CC=C(C=C3)[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
