3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
9.7628 1.8460 0.2881 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 0.9178 0.0308 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 -1.0722 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 -0.5881 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 -4.6006 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 0.9121 1.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 1.8642 -0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7691 3.1230 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5833 2.6906 1.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0301 -2.8992 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0819 -1.5105 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 -2.2192 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 -3.4389 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -0.7075 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2745 -1.3402 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2431 -3.5475 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3794 -2.7458 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4864 -2.2259 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3572 -1.0364 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 1.1791 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 -0.7859 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 -0.1617 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0039 1.2137 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9714 1.7474 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0181 0.8173 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9613 0.3391 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2232 0.9633 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3498 1.9536 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3965 1.0235 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 1.5916 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8603 2.3885 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5679 4.3086 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 0.3677 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 -4.6278 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 -3.2155 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 -3.1720 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 -1.4585 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 -0.3432 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4382 2.0298 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5227 0.3655 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5609 0.5161 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2246 1.6160 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8558 2.3957 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9393 0.7349 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3867 4.7802 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2812 5.0074 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6291 4.0534 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 4 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 2 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 31 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 3 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 37 1 0 0 0 0
22 27 2 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
23 31 1 0 0 0 0
24 28 1 0 0 0 0
24 39 1 0 0 0 0
25 29 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 30 2 0 0 0 0
28 43 1 0 0 0 0
29 30 1 0 0 0 0
29 44 1 0 0 0 0
32 45 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[[6-(4-chlorophenyl)sulfonyloxy-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
4.2 InChl
InChI=1S/C23H15ClO7S/c1-29-23(26)15-4-2-14(3-5-15)12-21-22(25)19-11-8-17(13-20(19)30-21)31-32(27,28)18-9-6-16(24)7-10-18/h2-13H,1H3
4.3 InChlKey
HMXJFJIPLIYODK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OS(=O)(=O)C4=CC=C(C=C4)Cl
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
