3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
0.9996 -0.8537 -1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 2.0776 0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 -1.4676 -0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2421 0.7139 0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 -1.7021 1.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 1.2833 -1.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 -2.8414 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4684 -2.0083 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 -3.6492 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 -2.8095 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 -4.0463 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 0.8815 -0.2861 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6035 -0.5883 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 0.6745 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 1.9032 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5589 2.0842 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 -0.7518 3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 1.7737 1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 3.1614 -1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0938 0.7849 -2.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 0.3473 3.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7514 1.6101 3.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 0.3667 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 1.0597 -2.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 0.7542 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 1.5609 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2960 -0.3360 -2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 1.2777 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5661 -0.6194 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 0.1875 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4454 -0.1260 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1978 2.1697 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1685 2.4358 2.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9819 -1.9022 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0787 -3.4054 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0883 -2.4955 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 -3.4836 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7143 -2.5742 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0629 -1.0865 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8818 -4.5460 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -3.0601 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7520 -2.1771 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9081 -3.1047 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1630 -4.7416 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 -4.5697 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 -0.0659 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7620 2.8867 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9312 1.6032 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7214 2.4309 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 -1.7272 3.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5879 2.2768 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 2.7648 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2719 4.1122 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9732 3.3346 -3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5229 2.8711 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8715 0.3433 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5262 0.9657 -3.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 0.0465 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5225 0.2201 4.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 2.4654 3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 2.1464 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1376 0.7349 -3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 2.4134 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8767 -0.9713 -3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1044 -1.4680 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 2.9926 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 1.2401 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7289 3.3588 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9031 1.6271 3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6423 2.5242 3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0915 -1.6263 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7707 -1.4185 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9512 -3.6967 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2836 -3.9013 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0462 -3.7725 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 28 1 0 0 0 0
2 32 1 0 0 0 0
3 31 1 0 0 0 0
3 34 1 0 0 0 0
4 31 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
6 51 1 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 22 2 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
27 29 2 0 0 0 0
27 64 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 35 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
4.2 InChl
InChI=1S/C29H40N2O4/c1-5-34-27-19-22(14-15-24(27)29(33)35-6-2)20-28(32)30-25(18-21(3)4)23-12-8-9-13-26(23)31-16-10-7-11-17-31/h8-9,12-15,19,21,25H,5-7,10-11,16-18,20H2,1-4H3,(H,30,32)/t25-/m0/s1
4.3 InChlKey
FTCMVLQJMIXDSI-VWLOTQADSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)OCC
4.5 lsomeric SMILES
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)OCC
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
