3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
3.5552 -0.3670 1.3920 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 1.7026 2.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4825 1.6234 -0.6969 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7739 1.4445 -2.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 -1.5027 1.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6842 0.0738 2.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7728 0.8006 1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 0.9702 1.0839 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.8104 0.4622 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6377 -1.6675 -4.0509 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1777 0.4476 1.6927 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0927 -0.3041 1.2372 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1593 0.6842 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1061 2.1898 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 -1.7104 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 3.4651 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 2.1839 -0.6518 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0179 -2.6121 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8824 3.3561 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 3.6397 2.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 4.7122 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1727 -0.7534 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7693 1.2013 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0858 0.9462 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0760 2.6703 -2.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3137 -3.4209 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8397 -2.6375 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3383 -0.1439 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 -1.6670 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4314 -4.2549 1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9573 -3.4714 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8250 -0.4480 -1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9809 -1.9711 -2.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 -1.3617 -2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 -4.2802 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6495 -0.1264 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7409 -0.3949 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 1.4963 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 -0.1890 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 2.2611 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 2.1150 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 -1.6556 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -2.1989 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3358 3.4045 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 0.6464 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 2.4789 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0021 4.0048 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7686 3.9571 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5164 3.7705 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 4.5240 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0699 2.7788 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 4.8704 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 5.6053 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 4.6168 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6715 2.2071 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7870 1.3844 -0.8995 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5102 0.1532 -1.0843 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6489 3.2796 -3.6401 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1148 2.4173 -3.3957 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6825 -3.4082 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 -2.0135 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8821 0.5719 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5849 -2.1540 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6623 -4.8841 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5974 -3.4908 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7337 0.0342 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 -2.6842 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1236 -4.9293 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1479 -2.3320 -4.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4843 -1.2281 -4.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 55 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
7 24 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 45 1 0 0 0 0
10 34 1 0 0 0 0
10 69 1 0 0 0 0
10 70 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 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 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 46 1 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 30 1 0 0 0 0
26 60 1 0 0 0 0
27 31 2 0 0 0 0
27 61 1 0 0 0 0
28 32 1 0 0 0 0
28 62 1 0 0 0 0
29 33 2 0 0 0 0
29 63 1 0 0 0 0
30 35 2 0 0 0 0
30 64 1 0 0 0 0
31 35 1 0 0 0 0
31 65 1 0 0 0 0
32 34 2 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 67 1 0 0 0 0
35 68 1 0 0 0 0
M ISO 4 56 2 57 2 58 2 59 2
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-2,2,5,5-tetradeuteriooxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
4.2 InChl
InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1/i13D2,17D2
4.3 InChlKey
YMARZQAQMVYCKC-OZXFPYGFSA-N
4.4 Canonical SMILES
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N
4.5 lsomeric SMILES
[2H]C1(C[C@@H](C(O1)([2H])[2H])OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)N)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
