3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
0.5461 -0.2545 0.2486 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9001 0.9763 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 -1.5361 0.9163 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9352 -0.7981 0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7335 -2.3116 0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3039 2.4775 0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5035 0.4357 -0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2753 2.8919 -0.2372 O 0 5 0 0 0 0 0 0 0 0 0 0
7.0269 1.6700 0.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8242 1.7776 -0.0667 N 0 3 0 0 0 0 0 0 0 0 0 0
1.5195 -0.3220 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -0.4410 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0576 -0.1206 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7181 0.7078 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 0.0793 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5229 -1.7002 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0621 -0.0461 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0569 0.5964 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6287 -0.6632 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8617 -1.8116 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 -1.0639 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0460 1.3422 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6148 -0.9442 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3989 1.4620 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1832 0.3188 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -2.8709 1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 3.0485 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4291 -2.1262 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2469 -0.7739 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 -1.1843 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 0.5884 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 -0.0940 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2484 1.6775 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 -2.6015 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -0.0743 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2345 -2.8228 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1730 -1.8687 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8435 2.4457 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 -3.8451 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -3.0165 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 -2.2330 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2323 3.3783 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8307 2.3347 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5790 3.9192 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4055 -2.6819 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9164 -2.6550 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4814 -2.0447 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8738 -1.3809 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2763 -0.4935 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2849 -1.3352 0.0528 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 13 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
M CHG 2 8 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
1,3,5-trimethoxy-2-[(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]ethenyl]benzene
4.2 InChl
InChI=1S/C19H21NO8S/c1-25-14-10-18(27-3)15(19(11-14)28-4)7-8-29(23,24)12-13-5-6-17(26-2)16(9-13)20(21)22/h5-11H,12H2,1-4H3/b8-7+
4.3 InChlKey
XGRXGRFTLPXXAZ-BQYQJAHWSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)[N+](=O)[O-]
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)[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
