3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-0.9776 1.2323 0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6255 -1.7252 -0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8689 -5.3166 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2331 2.3277 -2.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2688 2.6550 3.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2152 0.4477 -3.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 0.6246 1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 3.2443 -1.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 -4.2281 0.7474 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7587 -3.4434 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -0.7773 -1.5359 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7111 -1.4478 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 -0.3008 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 -3.1296 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 0.3848 -2.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 -2.6469 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7057 -2.5476 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 0.6342 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 -0.9605 -1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7140 -1.5624 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0258 -0.7964 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 1.0679 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 -4.4477 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 -0.3525 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1396 0.5958 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 2.0444 2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2486 1.0104 -2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8432 2.0961 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1149 -5.0085 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 -3.2511 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 2.8706 1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 2.9495 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 1.8290 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7585 4.1692 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 1.9282 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8936 4.2683 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 3.1477 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 0.3552 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5782 2.0596 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6089 -1.5486 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4987 0.0286 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 1.1781 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -2.9377 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 -0.1085 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 -1.1817 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6949 -0.7468 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6628 0.9387 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8392 -5.4572 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 -5.8023 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 -4.3580 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4598 -2.2530 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -3.9995 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 -3.3548 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2283 3.5371 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4939 -1.9531 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0900 2.7635 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 5.0518 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 1.0222 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 5.2209 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1159 -0.6241 2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5692 0.3249 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1563 1.1064 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0066 1.2775 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 2.3186 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 1.7110 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 28 1 0 0 0 0
2 21 1 0 0 0 0
2 55 1 0 0 0 0
3 23 2 0 0 0 0
4 27 1 0 0 0 0
4 56 1 0 0 0 0
5 26 2 0 0 0 0
6 27 2 0 0 0 0
7 33 1 0 0 0 0
7 38 1 0 0 0 0
8 37 1 0 0 0 0
8 39 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
13 21 2 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 27 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
17 43 1 0 0 0 0
18 22 2 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
28 31 2 3 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
34 57 1 0 0 0 0
35 37 2 0 0 0 0
35 58 1 0 0 0 0
36 37 1 0 0 0 0
36 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[(2,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoic acid
4.2 InChl
InChI=1S/C29H26N2O8/c1-30-20-9-6-15(11-21(20)31(2)29(30)36)19(14-25(33)34)26-22(32)10-8-18-27(35)24(39-28(18)26)12-16-5-7-17(37-3)13-23(16)38-4/h5-13,19,32H,14H2,1-4H3,(H,33,34)
4.3 InChlKey
ADEDLQMAAZNEPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)C(CC(=O)O)C3=C(C=CC4=C3OC(=CC5=C(C=C(C=C5)OC)OC)C4=O)O)N(C1=O)C
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
