3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
8.0605 -0.2134 0.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 -1.1972 1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8886 -0.4502 -1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4130 -2.1141 -1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 -1.0161 0.4678 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.8363 -1.9050 -0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -1.0028 -0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8587 -1.1178 1.1583 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2100 -0.3300 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4559 -1.7633 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8282 -0.9640 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6000 -0.1805 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 -2.3899 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8535 0.2284 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8687 -1.6028 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 -0.5797 0.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7633 -0.5837 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 0.9869 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 0.6901 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3539 -1.2518 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9253 0.1804 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 1.7512 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9238 1.3478 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6073 1.8737 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 2.7447 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 2.0953 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1014 -2.6008 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6803 3.8372 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6300 3.1879 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0046 4.0588 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2548 -1.7193 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -1.7749 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0783 0.7218 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4341 -0.3590 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -1.7894 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 -2.8082 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8113 -1.9651 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 -0.3577 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7975 -3.0303 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0934 -2.3134 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -2.9356 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8617 0.6387 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 0.0957 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2321 0.9804 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -1.9514 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 -2.4959 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 -0.2770 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 -1.4852 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7535 1.3656 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7999 0.9929 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 0.5008 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7625 2.6578 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8262 1.9465 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 -1.8925 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 2.5808 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4313 1.4328 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8826 -1.0403 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0182 -3.4184 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3001 -2.9988 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1935 4.5150 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6605 3.3613 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5485 4.9095 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6559 0.1034 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 57 1 0 0 0 0
2 20 2 0 0 0 0
3 31 1 0 0 0 0
3 63 1 0 0 0 0
4 31 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 32 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 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 17 2 0 0 0 0
12 18 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 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 2 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
26 29 2 0 0 0 0
26 56 1 0 0 0 0
27 31 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid
4.2 InChl
InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
4.3 InChlKey
UPNUIXSCZBYVBB-JVFUWBCBSA-N
4.4 Canonical SMILES
CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)NCC(=O)O
4.5 lsomeric SMILES
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=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
