3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
0.5967 -0.2804 2.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -3.0675 2.6104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3069 1.6209 3.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 1.5385 0.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 0.6902 0.7121 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2330 -1.7325 0.7400 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9357 1.6362 1.6355 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4345 2.8926 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 2.6506 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 1.0115 2.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 -2.3729 2.4243 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3972 -0.9482 2.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 -2.4308 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0201 2.7312 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 2.3469 -1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 0.7222 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2802 -0.3055 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 2.5081 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4636 2.1238 -2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7863 2.2045 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -1.6963 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0329 -1.0092 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3657 -0.0563 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 -1.5205 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0674 -2.3176 -1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7713 -1.0222 -2.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0054 -2.4864 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3287 -0.3982 -1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 -0.9782 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0910 -2.2372 -2.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5541 0.2440 -2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1878 -0.3363 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4836 0.2749 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 1.9340 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 3.6364 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 3.3672 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 0.0321 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 -2.8790 3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -0.3989 2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0542 -0.9755 3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1668 -2.0002 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 -3.4873 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 2.9716 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 2.2824 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 2.5731 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2472 1.8894 -3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 2.0415 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 -3.9818 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9058 0.8857 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 -1.7679 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 -1.6791 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6811 -3.3122 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7692 -2.4506 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -0.3867 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7585 -1.4535 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 -0.8281 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -3.4355 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4075 -2.9898 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7824 0.7245 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 -0.3132 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4372 0.7756 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 48 1 0 0 0 0
3 10 2 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 37 1 0 0 0 0
6 13 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
11 12 1 0 0 0 0
11 13 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 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 19 2 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 30 2 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
28 54 1 0 0 0 0
29 32 2 0 0 0 0
29 55 1 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-hydroxy-3-(1-phenylethylideneamino)propyl] (2S)-2-benzamido-3-phenylpropanoate
4.2 InChl
InChI=1S/C27H28N2O4/c1-20(22-13-7-3-8-14-22)28-18-24(30)19-33-27(32)25(17-21-11-5-2-6-12-21)29-26(31)23-15-9-4-10-16-23/h2-16,24-25,30H,17-19H2,1H3,(H,29,31)/t24?,25-/m0/s1
4.3 InChlKey
YKOLPGPCLASMMB-BBMPLOMVSA-N
4.4 Canonical SMILES
CC(=NCC(COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O)C3=CC=CC=C3
4.5 lsomeric SMILES
CC(=NCC(COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O)C3=CC=CC=C3
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 |
| 毛叶香茶菜 |
Japanese Rabdosia |
Isodon japonica [Syn. Rabdosia japonica ] |
| 双边栝楼 |
Rosthorn Snakegourd |
Trichosanthes rosthornii [Syn. Trichosanthes unifl |
7. 相关靶点
8. 相关疾病
