3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-3.7060 -1.9832 -1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7265 -4.6493 -1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 0.8283 -2.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4309 2.4542 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2691 0.7264 2.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 -3.8991 1.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 1.5737 1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3365 3.0876 -2.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 2.2891 -0.5682 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 -1.6223 1.6276 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4255 -0.0671 -0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7341 -0.5381 -0.9843 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6348 -1.3212 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 -2.3548 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 -0.2004 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 1.0440 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 -1.5511 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 -3.6439 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 -2.8449 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6157 -3.8856 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 0.9817 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3545 -1.0673 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6050 3.5257 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7552 1.2969 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4754 -0.7521 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 4.3322 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -3.1175 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1758 0.4300 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4179 3.5969 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1359 -5.9466 -1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 -2.3473 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6373 3.7310 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 2.7829 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 -2.7310 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9357 3.2847 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 3.0513 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 2.1030 1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 -1.7144 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 2.2373 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8233 -1.6895 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6937 -0.4159 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7516 -0.3283 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5157 0.6740 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6317 0.8493 -1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 1.8514 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4539 1.9390 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 0.2142 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8463 -0.1210 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 -0.7165 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 -4.8700 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 2.3549 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2593 1.6175 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8219 -1.9880 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0007 3.3173 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 4.1077 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7903 -1.4347 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 5.2844 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 4.5979 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0011 -4.0285 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 -6.6231 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8377 -6.3272 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 -5.9571 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 -1.4297 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4097 0.0134 2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 4.3609 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 2.6696 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9290 3.6565 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9924 2.7844 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5918 4.1597 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7069 3.1663 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3707 1.4688 2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1141 -0.6923 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0911 -2.6399 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1463 -0.8717 2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 -2.5461 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8675 -1.8181 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1058 -1.1699 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2516 0.6186 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5216 1.7788 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8952 0.9120 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0416 2.6935 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9796 3.7362 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 30 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 35 1 0 0 0 0
5 28 1 0 0 0 0
5 64 1 0 0 0 0
6 34 2 0 0 0 0
7 39 1 0 0 0 0
7 79 1 0 0 0 0
8 46 1 0 0 0 0
8 82 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
9 51 1 0 0 0 0
10 34 1 0 0 0 0
10 38 1 0 0 0 0
10 72 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 47 1 0 0 0 0
12 15 1 0 0 0 0
12 48 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
17 19 2 0 0 0 0
17 49 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
22 25 2 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 2 0 0 0 0
25 28 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 31 2 0 0 0 0
27 59 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
31 63 1 0 0 0 0
32 36 1 0 0 0 0
32 65 1 0 0 0 0
33 37 2 0 0 0 0
33 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 39 2 0 0 0 0
36 70 1 0 0 0 0
37 39 1 0 0 0 0
37 71 1 0 0 0 0
38 40 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
40 41 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
42 77 1 0 0 0 0
43 45 2 0 0 0 0
43 78 1 0 0 0 0
44 46 2 0 0 0 0
44 80 1 0 0 0 0
45 46 1 0 0 0 0
45 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
4.2 InChl
InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m1/s1
4.3 InChlKey
DROXVBRNXCRUHP-YRKLVFRVSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1O[C@H]([C@@H]2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)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
