3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
0.5010 0.6452 -2.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9935 -0.7255 0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 -0.0238 1.9561 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3734 -0.9040 0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 1.4094 0.5193 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.4487 0.1892 0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5205 2.9147 2.4891 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2006 0.2527 -0.6591 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4777 1.4646 0.4800 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4211 1.2737 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3964 1.1195 0.5907 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9960 0.7102 -0.7725 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5008 -1.2548 -0.0355 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9372 -0.7018 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 2.6166 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6311 0.4475 1.2308 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0719 1.7095 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7777 1.4699 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 2.0098 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0642 2.8253 2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3928 2.2136 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 -0.3131 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 -2.6373 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9872 0.1398 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9148 -0.8810 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 2.6423 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1903 3.0446 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 -3.4295 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2648 3.4715 -2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6179 3.6711 -1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2130 -0.3961 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2403 -1.8568 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 -1.5779 -2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8680 -3.3003 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 -4.2907 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0323 -4.0323 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0187 -5.0225 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 -4.8932 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7992 2.2650 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 0.5983 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 2.2288 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9026 1.7602 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3448 1.4018 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9094 -1.3680 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -1.3924 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 -0.6936 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 2.5345 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 3.5083 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 0.1363 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8999 0.8487 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1608 1.8203 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7704 2.1596 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 0.9939 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7689 2.0113 3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 3.7512 2.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 -0.1352 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 3.7217 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 -2.5396 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 -3.2331 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6216 1.1726 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 2.5056 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2332 3.2095 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 0.5245 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7728 -1.1113 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 3.9742 -3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2228 4.3253 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7837 -1.2302 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8549 0.1164 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0062 0.3144 -2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8724 -2.6764 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7826 -1.3536 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3500 -2.3166 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5945 -2.3822 -2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7140 -0.8725 -3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -2.0320 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 -2.6352 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0136 -4.3981 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8805 -3.9310 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 -5.6922 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0145 -5.4626 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 63 1 0 0 0 0
2 16 1 0 0 0 0
2 64 1 0 0 0 0
3 22 2 0 0 0 0
4 24 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 56 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 57 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 60 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 27 2 0 0 0 0
23 28 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
25 33 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
27 62 1 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 30 2 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 36 1 0 0 0 0
34 76 1 0 0 0 0
35 37 2 0 0 0 0
35 77 1 0 0 0 0
36 38 2 0 0 0 0
36 78 1 0 0 0 0
37 38 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
4.2 InChl
InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)/t22-,23+,25+,26-,27+/m1/s1
4.3 InChlKey
MKMGKCALCCOODL-XXEBQWMLSA-N
4.4 Canonical SMILES
CC(C)(C)NC(=O)C1CNCCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O
4.5 lsomeric SMILES
CC(C)(C)NC(=O)[C@@H]1CNCCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)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
