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
3.7519 -2.1997 0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -4.6224 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 0.5396 -0.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 1.1249 -2.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9931 2.3811 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4676 -3.8636 0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 1.9496 1.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9722 3.4302 -2.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 1.9079 0.8551 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8773 -1.6082 1.1493 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4619 -0.4650 1.1743 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8584 -1.1125 1.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6335 -1.6319 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 -2.5640 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -0.1912 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2176 0.6957 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2738 -1.8422 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 -3.7243 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 -3.0169 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5396 -3.9503 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 0.0410 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7413 0.4399 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 3.1773 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2017 0.9045 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7629 1.3031 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 4.1170 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -3.2715 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9930 1.5355 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0178 3.5386 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 -5.7917 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6381 -2.3317 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 2.7837 2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 3.7593 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0763 -2.7080 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5618 0.4407 -3.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6198 2.2497 2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1977 3.2250 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3125 -1.6968 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5509 2.4703 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0529 -1.5257 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7644 -0.2042 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5625 0.9061 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6998 -0.0930 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2961 2.1274 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4335 1.1282 -2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2316 2.2385 -1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2816 -0.1813 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1426 -1.5957 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 -1.0955 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0532 -4.8393 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 1.9184 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5343 -0.4613 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5698 0.2700 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3855 3.6317 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 3.0121 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3710 1.7891 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 4.3595 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 5.0709 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0022 -4.3090 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 -6.4043 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 -6.3930 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 -5.5382 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 -1.2801 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4328 2.7243 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3797 2.6047 2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6491 4.3438 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8749 0.7302 -4.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 0.7540 -3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6825 -0.6459 -3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8822 1.6625 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 3.3993 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4577 -0.6870 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6060 -0.9159 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 -2.6669 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7865 -2.3405 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1326 -1.6212 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3934 0.8324 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0711 -0.9502 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 1.4570 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9209 2.9889 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6010 1.2018 -2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1997 3.3266 -3.1168 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,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-WUVWWEHLSA-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 |
| 菖蒲 |
rhizome of Grassleaf sweetflag. |
Rhizoma Acori graminei |
| 刺蒺藜 |
Puncturevine Caltrap |
Tribulus terrestris |
| 石菖蒲 |
Grassleaf Sweetflag Rhizome |
Rhizoma Acori Talarinowii |
7. 相关靶点
8. 相关疾病
