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
1.1054 -0.4727 2.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1981 0.4433 -0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 -2.4244 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0951 0.3748 -1.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 0.1837 0.4756 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.1121 1.6474 -0.7952 N 0 0 1 0 0 0 0 0 0 0 0 0
3.6342 0.4668 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5017 -2.0696 1.6251 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6943 1.4377 -1.8428 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3552 -0.1855 0.6914 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2364 0.2151 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 1.6146 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1115 -0.1088 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 1.9862 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 -0.2202 1.2839 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6578 -1.3619 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 -1.4401 -0.1450 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2161 1.7296 -0.3766 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4364 -1.6759 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4375 1.6113 -1.3147 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9551 2.0216 -1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3049 2.8554 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8051 2.4828 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 -0.1151 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3629 -2.5465 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9870 3.1284 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 -3.4537 1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4029 2.1447 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3018 2.6371 2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8001 -2.9896 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6890 3.9321 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0485 -3.5249 2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0958 -4.1757 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6212 -4.1107 2.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0106 3.4352 2.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1956 4.0776 2.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8033 3.0363 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3786 1.3749 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6507 -2.3513 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2776 -4.0375 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1480 3.1295 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9791 -2.7612 -2.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6058 -4.4475 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4566 -3.8092 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0456 2.3157 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 0.3027 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2776 -0.0318 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 -0.3861 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 1.8746 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1261 2.2363 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -1.0566 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2507 0.6401 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3408 1.4768 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6113 3.0653 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 0.7381 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 -2.3200 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 -1.2369 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7398 -1.6805 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 2.3690 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1400 1.5244 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6629 3.0098 -2.3111 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8285 1.3286 -2.7717 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3717 2.6630 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9774 3.7036 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 -2.2323 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 -3.4263 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0212 -0.0296 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1060 -1.3560 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0448 -0.3030 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 2.1567 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5987 4.4389 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8745 -3.0032 3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9152 -3.0520 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3164 -4.5619 3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4369 -5.2014 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2163 -4.2475 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8802 -3.6632 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 -4.1777 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3394 -3.5519 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8674 -5.1335 2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9543 0.4121 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6374 3.5671 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7292 4.6997 3.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0797 3.6675 -0.0372 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.1298 0.6602 -2.9258 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2920 -1.5351 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6254 -4.5409 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4830 3.8182 0.5626 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6415 -2.2637 -3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9779 -5.2630 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4909 -4.1281 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1056 2.3504 -0.6478 H 1 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
M ISO 6 61 2 62 2 84 2 85 2 88 2 92 2
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-[dideuterio-(2,4,5,6-tetradeuteriopyridin-3-yl)methyl]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/i9D,12D,15D,21D,22D2
4.3 InChlKey
CBVCZFGXHXORBI-JYVVPHGCSA-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
[2H]C1=C(C(=C(N=C1[2H])[2H])C([2H])([2H])N2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)[2H]
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
