3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
0.6942 1.4795 0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5513 -1.4918 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8819 2.3214 -0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6865 0.2382 -0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8219 0.9446 -1.5513 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 -0.7222 1.5011 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.0487 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 2.1489 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7729 2.2475 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 3.3527 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0626 3.5290 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3960 -0.8236 0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2554 -0.3164 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 -1.2020 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 -1.7918 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8481 -1.3971 2.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9105 -0.6893 -3.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 -2.4502 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4676 0.0003 2.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8564 -2.4245 3.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 -1.9426 -3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 -2.8231 -2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4465 0.4370 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7478 0.2635 2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 0.4689 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 -0.6137 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6279 1.7382 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 -0.4234 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 1.9286 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5026 0.8479 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7789 1.0689 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8425 -2.1742 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8389 -2.7780 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 1.1467 -2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7585 0.1427 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 2.3476 -2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 2.0054 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8552 2.3637 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 2.0662 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 3.2263 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 4.2589 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 4.3602 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 3.7839 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 0.1674 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9608 -2.7992 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 -1.8787 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 -1.4115 3.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 -0.0186 -3.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8772 -1.5619 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2842 -3.1464 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2733 0.1032 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8873 0.2051 3.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 0.7769 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1565 -2.1883 4.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7591 -2.4476 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4211 -3.4295 3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 -2.2333 -4.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 -3.7979 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 -0.7189 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 0.9880 3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2592 -1.6030 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1291 2.5861 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2772 2.9286 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2339 -2.9664 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 -1.4875 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4644 -1.9974 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 -3.4670 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3281 -3.3207 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7446 2.4616 -1.1145 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 69 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 49 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 44 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 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 2 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 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 61 1 0 0 0 0
27 29 2 0 0 0 0
27 62 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
4.2 InChl
InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
4.3 InChlKey
FAEKWTJYAYMJKF-QHCPKHFHSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
4.5 lsomeric SMILES
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)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
7. 相关靶点
8. 相关疾病
