3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
0.2413 -2.8126 0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 1.0344 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 -2.6237 0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 0.3759 1.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3069 0.4448 0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7122 -0.1655 -1.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7853 3.7696 0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5467 0.1171 3.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 1.6473 -0.5287 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1211 0.0319 1.2328 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2147 -3.4832 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 -0.2478 1.9371 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3324 -1.7572 2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -4.7555 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 -3.8243 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7833 -2.5426 -2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 1.9302 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 3.2366 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -2.4363 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 0.4137 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 0.9797 -1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3695 2.9542 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 0.1906 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 0.6324 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 0.8997 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7847 2.2091 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2022 -0.1610 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6477 2.4576 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0651 0.0877 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2878 1.3971 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0260 0.1904 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2447 -1.9701 2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 -2.2362 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -4.5912 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 -5.2949 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 -5.4280 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 -2.9164 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 -4.4611 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 -4.3413 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 -1.5324 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 -2.4494 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5307 -2.9013 -3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8980 1.5294 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 2.0694 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4295 4.0534 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4306 3.5142 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0927 0.1047 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9527 -0.2655 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6465 1.4759 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2901 3.0437 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 -1.1856 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8207 3.4770 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5631 -0.7381 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9594 1.5907 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 21 2 0 0 0 0
7 22 2 0 0 0 0
8 23 2 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 47 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 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 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)butanedioate
4.2 InChl
InChI=1S/C20H24N2O8/c1-20(2,3)29-17(25)11-14(18(26)30-22-15(23)9-10-16(22)24)21-19(27)28-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,27)/t14-/m0/s1
4.3 InChlKey
JUMSBOKRGDETHL-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CC(C(=O)ON1C(=O)CCC1=O)NC(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)C[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OCC2=CC=CC=C2
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
