3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
6.6901 -3.2766 -2.0217 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3927 -2.4000 -0.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4406 1.1599 -0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0885 -0.3342 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8659 1.7600 1.3053 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5136 -0.3951 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0520 0.4707 1.8959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6760 0.9289 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7228 -0.4641 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 1.6403 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 2.0441 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 -0.4458 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6488 0.0155 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3342 -0.2198 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 0.7028 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 0.4678 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 1.3584 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 0.6252 3.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0024 -0.1765 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 2.6082 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0028 3.0120 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 -1.6138 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 -1.1757 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 3.2942 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6199 -1.0385 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 -0.2132 -2.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 -0.7029 2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8308 -0.9572 0.3422 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6781 -2.4757 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9577 -2.1880 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9904 -0.6938 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1163 -1.2860 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9010 -0.0307 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 0.0268 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6716 2.3763 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0987 1.0224 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 0.6602 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 0.5978 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8054 1.1002 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 1.2501 3.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0035 -0.3485 3.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5183 0.7212 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0242 2.8846 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 3.5542 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 -1.8513 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 4.0530 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6026 -1.2841 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 0.2919 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9339 0.1759 -3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7230 -0.2127 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 -1.7879 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 -0.4870 3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8725 -1.8751 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4056 0.6117 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 -3.3671 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3587 0.2387 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9896 -0.5571 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7032 -1.4805 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0919 -0.3824 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1058 -1.7407 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3727 -1.9837 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1628 1.7228 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 23 2 0 0 0 0
3 33 1 0 0 0 0
3 62 1 0 0 0 0
4 33 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
6 54 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 19 2 0 0 0 0
9 22 1 0 0 0 0
10 17 2 0 0 0 0
10 20 1 0 0 0 0
11 17 1 0 0 0 0
11 21 2 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 29 2 0 0 0 0
22 45 1 0 0 0 0
24 46 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
4.2 InChl
InChI=1S/C27H29ClN2O3/c1-15-11-20(9-10-24(15)28)18(4)29-23-8-6-7-21(14-23)22-12-16(2)25(17(3)13-22)26(31)30-19(5)27(32)33/h6-14,18-19,29H,1-5H3,(H,30,31)(H,32,33)/t18-,19+/m1/s1
4.3 InChlKey
KYHUARFFBDLROH-MOPGFXCFSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C(=O)NC(C)C(=O)O)C)C2=CC(=CC=C2)NC(C)C3=CC(=C(C=C3)Cl)C
4.5 lsomeric SMILES
CC1=CC(=CC(=C1C(=O)N[C@@H](C)C(=O)O)C)C2=CC(=CC=C2)N[C@H](C)C3=CC(=C(C=C3)Cl)C
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
