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
3.8033 -1.9906 -1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 -4.7009 -1.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0551 0.6904 -2.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3191 2.6343 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1887 1.0045 2.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 -4.0001 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7592 1.5231 1.7293 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3924 3.3427 -1.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 2.2332 -0.6569 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5423 -1.7781 1.4533 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4317 -0.1029 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7707 -0.5411 -0.9359 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6915 -1.3884 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 -2.4036 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9401 -0.1300 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7658 0.9609 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3784 -1.6591 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 -3.7141 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 -2.9755 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7784 -3.9972 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5963 1.0721 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3758 -0.9476 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 3.4358 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6881 1.4568 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4679 -0.5630 1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7298 4.2864 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 -3.2912 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 0.6392 1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 3.5492 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -6.0228 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 -2.3988 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3547 2.8225 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 3.5948 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7581 -2.8354 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8106 3.4108 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 2.1416 1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7916 2.9137 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9295 -1.9288 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6794 2.1872 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8822 -1.7393 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7511 -0.3842 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5296 0.6829 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8519 -0.1989 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4089 1.9354 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7313 1.0535 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5098 2.1207 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 0.2139 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 -0.1512 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 -0.8330 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3667 -5.0006 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 2.3439 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2116 1.6671 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 -1.8821 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 4.0081 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 3.1753 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7950 -1.2077 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3524 4.6300 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 5.1954 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7410 -4.3349 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0922 -6.3857 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -6.6797 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -6.0870 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1578 -1.3450 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3459 0.3181 2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 2.7791 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 4.1573 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4304 4.3109 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7850 3.7459 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9080 2.8840 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 1.5781 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 2.9626 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1460 -0.8443 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1283 -1.1861 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0748 -2.9234 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7049 -2.5177 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9155 -1.8836 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2321 0.5513 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2406 -1.0218 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 1.0861 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0174 2.7631 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0267 1.1849 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7216 3.2912 -2.4912 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
(2S,3S)-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+/m0/s1
4.3 InChlKey
DROXVBRNXCRUHP-XALRPAEYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)C=CC(=O)NCCC5=CC=C(C=C5)O
4.5 lsomeric 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
4.6 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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 大马金 |
Kenaf Hibiscus |
Hibiscus cannabinus |
| 莨菪子 |
Black Henbane Seed |
Hyoscyamus niger |
7. 相关靶点
8. 相关疾病
