3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-3.9811 -0.3288 -1.2956 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7696 3.4745 0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 3.0542 2.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 0.8133 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0162 0.8947 -2.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 -0.4212 -1.8141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4117 -1.6409 -1.5413 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 0.1395 -2.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 -0.2049 -0.5129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 0.8499 -1.2863 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.8797 -0.2542 4.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4819 1.4682 1.2277 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1730 2.9434 1.4196 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7752 1.1301 -0.0750 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9733 0.8326 2.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 2.4359 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 1.7555 2.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6191 -1.0109 -1.3208 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5454 -0.1549 -1.8660 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8331 0.0183 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3995 0.4480 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 -2.2236 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0787 2.2413 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 3.2728 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 -3.2921 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5427 -0.3054 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3657 3.1774 -3.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 4.6988 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -4.3252 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0901 -3.2470 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5653 0.5633 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 -1.1570 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 -5.3130 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 -4.2348 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0091 0.5805 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4078 -1.1398 2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 -5.2678 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4304 -0.2710 3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5601 1.3180 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0441 3.5034 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2947 0.3104 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7702 0.8508 3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 -0.2061 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8604 2.5400 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 2.5772 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 1.4363 2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7826 1.8159 4.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1853 -1.3678 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1534 -0.7800 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8830 1.2945 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 -0.2664 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 0.2119 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 -1.9155 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 -2.6809 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 2.3617 0.1786 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1281 2.4347 -1.1561 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1592 3.0838 -1.4213 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5749 1.4297 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 3.4170 -3.4677 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6937 3.8831 -3.6622 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1333 2.1774 -3.5379 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5269 4.9893 -1.3650 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8328 5.4150 -1.6673 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3173 4.7851 -0.0856 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6241 -4.3699 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 -2.4484 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0295 1.2363 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 -1.8422 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -6.1170 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7495 -4.1994 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8064 1.2623 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 -1.8082 3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9149 -6.0368 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6203 0.3763 4.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4597 -0.8706 5.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 10 1 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 19 1 0 0 0 0
5 58 1 0 0 0 0
6 20 2 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
9 52 1 0 0 0 0
10 21 1 0 0 0 0
10 23 1 0 0 0 0
11 38 1 0 0 0 0
11 74 1 0 0 0 0
11 75 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 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 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 57 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 33 1 0 0 0 0
29 65 1 0 0 0 0
30 34 2 0 0 0 0
30 66 1 0 0 0 0
31 35 1 0 0 0 0
31 67 1 0 0 0 0
32 36 2 0 0 0 0
32 68 1 0 0 0 0
33 37 2 0 0 0 0
33 69 1 0 0 0 0
34 37 1 0 0 0 0
34 70 1 0 0 0 0
35 38 2 0 0 0 0
35 71 1 0 0 0 0
36 38 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
M ISO 8 55 2 56 2 57 2 59 2 60 2 61 2 62 2 63 2
M ISO 1 64 2
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
4.2 InChl
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1/i1D3,2D3,15D2,18D
4.3 InChlKey
CJBJHOAVZSMMDJ-SYUAEXFJSA-N
4.4 Canonical SMILES
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])N(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
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
