3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 0 0 0 0 0 0999 V2000
-2.0810 -2.6002 2.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 -2.5995 -2.3613 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4303 4.1943 0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4228 4.1994 -0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0320 3.6738 -1.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0254 3.6820 1.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -3.9729 0.4977 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 -3.9714 -0.4972 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1546 -5.1412 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 -5.1438 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 -5.1371 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6636 -5.1369 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4675 -2.7924 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 -2.7909 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1785 -1.7484 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 -1.7455 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 0.5624 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1002 0.5669 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -0.5449 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4179 -0.5416 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 1.8717 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 1.8759 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 0.3011 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9057 0.3072 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5905 2.9199 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5853 2.9253 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3958 2.6586 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3910 2.6656 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5538 1.3492 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 1.3566 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5907 4.3766 1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5830 4.3801 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2915 -6.0270 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 -4.2632 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 -6.0322 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2905 -4.2685 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8265 -5.1811 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 -6.0142 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1404 -6.0130 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8360 -5.1810 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 -4.0339 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 -4.0316 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -2.0045 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -2.0011 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 -0.3269 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 -0.3242 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 2.0195 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 2.0225 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0750 -0.7033 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 -0.6970 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1817 1.1317 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1797 1.1402 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5424 3.3054 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5366 3.3146 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 5.4490 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 4.0834 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 3.8755 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 5.4525 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 4.0852 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9895 3.8796 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 27 1 0 0 0 0
5 53 1 0 0 0 0
6 28 1 0 0 0 0
6 54 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 41 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 19 2 0 0 0 0
15 43 1 0 0 0 0
16 20 2 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 1 0 0 0 0
22 48 1 0 0 0 0
23 29 2 0 0 0 0
23 49 1 0 0 0 0
24 30 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
4.2 InChl
InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+
4.3 InChlKey
CHEMZHJQHCVLFI-MKICQXMISA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)NCCCCNC(=O)C=CC2=CC(=C(C=C2)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)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 |
| 刺蒺藜 |
Puncturevine Caltrap |
Tribulus terrestris |
7. 相关靶点
8. 相关疾病
