3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
5.4267 -3.4762 0.8346 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3716 0.6351 0.9668 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9217 -1.3958 1.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 -2.0946 -1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 1.1795 0.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2335 0.7911 -0.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0634 -2.1405 -2.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 -3.4197 -1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4729 -1.4400 0.0988 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 -0.9942 -0.2334 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 -0.9370 0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0077 0.1552 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1235 0.3075 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 -0.4473 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9675 -0.9577 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -1.7037 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 1.5044 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 -0.8250 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 -1.6699 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8137 -1.3700 0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7439 2.0871 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3315 2.1453 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1100 -2.5973 1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1972 -1.8920 0.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0186 -1.9937 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 3.3104 -1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 3.3686 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3293 -1.2015 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2294 0.3819 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 3.9510 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6947 -2.5511 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0593 -0.1282 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 2.5573 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4874 3.1588 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4317 2.6376 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9915 3.2580 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3500 1.8066 1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 1.1234 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2768 0.5939 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 -0.6804 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2843 0.2879 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7440 -0.7599 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 -1.7798 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1846 -2.5252 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8825 -2.0401 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4952 -0.5458 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1181 -0.4521 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 1.6311 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3306 1.7073 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 -3.2433 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5023 -2.3031 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8073 -2.7098 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9859 -1.6702 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1187 -2.1676 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4103 3.7636 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 3.8664 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0534 -1.9672 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9123 -0.7702 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 4.9028 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5405 -0.5765 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3737 0.6439 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4515 2.8845 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4481 4.2541 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5134 2.8607 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4329 2.3993 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7317 1.9607 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2252 3.6555 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 3.1369 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 2.8159 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 4.3281 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3953 -2.6060 -3.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9882 2.3720 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8758 2.5130 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5886 1.2924 2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 32 1 0 0 0 0
2 37 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 29 1 0 0 0 0
5 33 1 0 0 0 0
6 29 2 0 0 0 0
7 31 1 0 0 0 0
7 71 1 0 0 0 0
8 31 2 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 18 1 0 0 0 0
10 24 1 0 0 0 0
10 47 1 0 0 0 0
11 20 1 0 0 0 0
11 25 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
19 20 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 27 2 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 28 1 0 0 0 0
24 31 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 30 2 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
28 32 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
4.2 InChl
InChI=1S/C26H37N3O6S2/c1-25(2,3)35-24(34)29-17-37-16-20(29)21(30)28-13-11-26(12-14-28,18-8-6-5-7-9-18)23(33)27-19(22(31)32)10-15-36-4/h5-9,19-20H,10-17H2,1-4H3,(H,27,33)(H,31,32)/t19-,20+/m0/s1
4.3 InChlKey
IQFXCGUOEPGFHF-VQTJNVASSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CSC[C@@H]1C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)N[C@@H](CCSC)C(=O)O
4.5 lsomeric SMILES
-
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
