3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-3.8473 1.5912 1.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 -2.1440 -0.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 1.0271 2.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 -1.4672 1.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 -2.8968 1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 -1.6737 -1.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7089 -0.5053 -0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 -3.7965 -1.5524 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 0.8293 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 2.4285 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -2.8889 -0.4067 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2190 1.1179 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8337 1.8515 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 1.2447 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 -1.6307 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3401 3.4507 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 2.7302 -2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3763 3.1622 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 2.2069 -2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3030 -3.5513 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0180 1.5892 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -0.0104 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 -0.9211 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4631 0.6784 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 -0.5767 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4805 1.2672 2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3828 -2.4163 -2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 1.6602 2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 -2.3565 2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 -2.6262 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7495 0.3732 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 -0.6360 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 4.4771 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 3.4494 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8225 3.9637 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2934 2.4868 -2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2119 -3.5207 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6131 -4.5975 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 2.5687 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 -0.2238 -2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5136 -4.6503 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 -3.3724 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1971 -3.3530 2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3923 1.0430 3.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9788 2.1169 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 0.3872 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 -2.4139 -2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 -1.7438 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 -3.4303 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4754 1.0030 2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 2.6068 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 1.8681 4.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6025 -1.7973 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9544 -2.9818 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 -3.0044 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 20 1 0 0 0 0
5 43 1 0 0 0 0
6 15 2 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]propanamide
4.2 InChl
InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1
4.3 InChlKey
IXWNTLSTOZFSCM-YVACAVLKSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C(CO)N
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)[C@H](CO)N
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
