3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 96 0 1 0 0 0 0 0999 V2000
1.1074 0.4769 -2.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1980 -0.4475 0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6357 2.4267 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 -0.3783 1.7571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9455 -0.1813 -0.4782 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.1126 -1.6458 0.7896 N 0 0 1 0 0 0 0 0 0 0 0 0
3.6341 -0.4678 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4995 2.0760 -1.6230 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7246 -1.6712 2.0145 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 0.1892 -0.6935 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2361 -0.2131 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8385 -1.6127 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1104 0.1130 -1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7103 -1.9859 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3752 0.2228 -1.2848 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6587 1.3627 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 1.4394 0.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2150 -1.7315 0.3753 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4345 1.6799 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4366 -1.6154 1.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9564 -2.0218 1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3030 -2.8596 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -2.4836 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 0.1132 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 2.5439 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9850 -3.1307 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8102 3.4609 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4040 -2.1435 1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3000 -2.6361 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 2.9864 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6862 -3.9337 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6179 4.1190 -2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0456 3.5350 -2.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0923 4.1799 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 -3.4336 -2.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1926 -4.0774 -2.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7760 -2.8093 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4076 -1.5968 2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6501 2.3458 2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 4.0358 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1211 -2.9067 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9786 2.7545 2.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6079 4.4444 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4574 3.8037 1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0478 -2.3260 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7296 -0.2969 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2774 0.0363 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9698 0.3860 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1264 -2.2328 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 -1.8737 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 -0.6345 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 1.0618 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 -1.4784 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6128 -3.0653 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7309 -0.7363 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3848 2.3217 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 1.2365 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 1.6812 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 -2.3710 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1392 -1.5295 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6670 -3.0126 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8300 -1.3258 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3699 -2.6682 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9749 -3.7083 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 2.2282 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7607 3.4245 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 0.0297 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1044 1.3637 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0465 0.3067 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3762 -2.1546 -2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5955 -4.4417 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 4.1840 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 3.5623 -3.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8637 5.1427 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9125 3.0615 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3128 4.5727 -3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8720 3.0156 -3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4329 5.2062 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 3.6665 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2127 4.2498 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9542 -0.4176 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 -3.5640 -3.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7257 -4.6991 -3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0353 -3.2679 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1816 -1.0657 3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 1.5285 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6281 4.5410 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4345 -3.4231 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6402 2.2551 3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9811 5.2608 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4920 4.1215 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1095 -2.3748 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 69 1 0 0 0 0
2 20 1 0 0 0 0
2 81 1 0 0 0 0
3 19 2 0 0 0 0
4 24 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
7 67 1 0 0 0 0
8 19 1 0 0 0 0
8 27 1 0 0 0 0
8 68 1 0 0 0 0
9 38 1 0 0 0 0
9 45 2 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 15 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 16 1 0 0 0 0
15 55 1 0 0 0 0
16 17 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 58 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 59 1 0 0 0 0
20 22 1 0 0 0 0
20 60 1 0 0 0 0
21 28 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 26 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 26 1 0 0 0 0
23 29 2 0 0 0 0
25 30 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 31 2 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
28 37 1 0 0 0 0
28 38 2 0 0 0 0
29 35 1 0 0 0 0
29 70 1 0 0 0 0
30 39 2 0 0 0 0
30 40 1 0 0 0 0
31 36 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 36 2 0 0 0 0
35 82 1 0 0 0 0
36 83 1 0 0 0 0
37 41 2 0 0 0 0
37 84 1 0 0 0 0
38 85 1 0 0 0 0
39 42 1 0 0 0 0
39 86 1 0 0 0 0
40 43 2 0 0 0 0
40 87 1 0 0 0 0
41 45 1 0 0 0 0
41 88 1 0 0 0 0
42 44 2 0 0 0 0
42 89 1 0 0 0 0
43 44 1 0 0 0 0
43 90 1 0 0 0 0
44 91 1 0 0 0 0
45 92 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-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
4.2 InChl
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
4.3 InChlKey
CBVCZFGXHXORBI-PXQQMZJSSA-N
4.4 Canonical SMILES
CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5
4.5 lsomeric SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5
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
