3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
6.1148 0.0131 -0.4418 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1198 0.9637 0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0237 4.6329 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5930 0.2796 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 -3.0826 -1.8815 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 -3.2183 -0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7737 -1.3786 -0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1257 0.5423 -1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 -2.3610 -0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6228 -3.1479 0.6504 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 -1.4860 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 -1.8145 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1102 -0.0595 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 0.5236 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3109 -0.4201 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 -0.9323 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 0.2067 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 0.0176 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 1.0437 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7291 1.3846 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8051 0.6275 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 0.5504 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2524 0.3611 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 3.2854 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6474 2.4246 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 2.7654 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 -3.0820 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7869 -3.7359 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 5.0965 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8635 0.2462 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 -1.2336 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 0.1643 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 -0.1876 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3777 0.3887 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1522 0.9942 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4193 0.7692 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8670 0.4193 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 2.7606 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0029 3.4311 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 -2.3517 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 -3.7617 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0694 -3.6891 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -4.8186 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4729 6.1909 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 4.7945 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4127 4.7920 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3304 -0.2218 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
2 21 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 47 1 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 3 0 0 0
12 16 2 3 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 22 1 0 0 0 0
17 32 1 0 0 0 0
18 23 2 0 0 0 0
18 33 1 0 0 0 0
19 25 1 0 0 0 0
19 34 1 0 0 0 0
20 26 2 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate
4.2 InChl
InChI=1S/C19H18N2O7S/c1-27-16-6-2-14(3-7-16)10-18(20-12-22)19(21-13-23)11-15-4-8-17(9-5-15)28-29(24,25)26/h2-13H,1H3,(H,20,22)(H,21,23)(H,24,25,26)
4.3 InChlKey
RENNWVCPMZUVQU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=C(C(=CC2=CC=C(C=C2)OS(=O)(=O)O)NC=O)NC=O
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
