3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
0.8788 0.8064 1.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 -1.5648 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3767 0.6896 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 2.7780 -1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8752 -0.2794 2.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5565 -0.4016 -0.6444 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5507 1.5786 0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7294 0.7759 -0.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4391 0.1953 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4334 1.6259 0.3048 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8897 -1.1238 -2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9188 -1.6208 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 2.8206 0.0021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8412 -0.3383 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 3.7723 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 2.4169 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8538 1.0369 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7832 -1.5985 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5869 1.5607 2.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0011 -0.3588 0.6603 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9303 2.0345 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6672 -0.6925 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2691 -3.0446 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 -1.1132 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3008 -1.0405 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4183 -0.8463 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3384 -1.8408 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6145 -1.4741 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5344 -2.4685 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6725 -2.2852 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2735 1.3524 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 0.8182 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 -0.0887 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 2.0265 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3669 -0.9399 -3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 -1.8316 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 -2.1077 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -2.3091 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 3.4291 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 3.3344 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 4.0699 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5682 4.6864 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1362 1.2645 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9199 0.9282 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 0.8456 3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 2.2914 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 2.0621 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1757 -1.0025 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9239 1.7308 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 3.0240 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 2.1557 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4800 -0.8579 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7266 -0.9016 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5409 0.3768 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2878 -3.1524 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6087 -3.7041 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2493 -3.4111 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6669 -0.0294 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6697 -1.3959 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9058 -1.5601 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 -0.1043 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3969 -0.2151 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4578 -1.9870 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5011 -1.3303 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5799 -3.0995 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6039 -2.7735 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 61 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
27 29 2 0 0 0 0
27 63 1 0 0 0 0
28 30 2 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C23H36N2O5/c1-15(21(27)24-16(2)19(26)17-11-8-7-9-12-17)20(29-6)18-13-10-14-25(18)22(28)30-23(3,4)5/h7-9,11-12,15-16,18-20,26H,10,13-14H2,1-6H3,(H,24,27)/t15-,16-,18+,19-,20-/m1/s1
4.3 InChlKey
XJDVGABQIFOWFC-SCQOQHIRSA-N
4.4 Canonical SMILES
CC(C(C1CCCN1C(=O)OC(C)(C)C)OC)C(=O)NC(C)C(C2=CC=CC=C2)O
4.5 lsomeric SMILES
C[C@H]([C@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)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
