3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
2.9053 4.6061 1.9255 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5117 1.8170 -1.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 -2.7819 -1.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 0.8054 1.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 -5.6273 2.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 -5.9341 0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 -0.9480 0.4515 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9640 -0.4638 -1.3992 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 2.2645 1.3714 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2711 0.1961 -1.4584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9549 0.3955 -0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1943 -1.3250 -1.6470 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2302 -1.8762 -0.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1649 0.6503 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 -1.6526 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1994 1.2474 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 -3.3116 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1251 1.1446 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 2.3259 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 -0.3972 -1.3076 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3389 1.1048 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1244 -3.7812 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 3.2846 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3510 2.0621 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9895 0.2025 -2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 0.3455 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 3.1430 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9153 -5.2119 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 1.9360 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 -0.3455 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1269 1.6993 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 0.3388 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 2.3837 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6615 1.7033 2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 0.6398 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 -1.6077 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2198 -1.7984 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3988 -1.2102 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0682 -3.4309 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0073 -3.9680 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 2.9430 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -1.4204 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4414 0.2714 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1039 -3.7140 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1330 -3.1648 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5960 1.1880 -2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -0.4505 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 0.2780 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 3.8736 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4002 1.3794 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9692 2.9213 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3663 1.4137 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -1.4072 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 2.2719 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 -0.1906 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 3.4465 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6859 -6.5624 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9783 2.2364 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 28 1 0 0 0 0
5 57 1 0 0 0 0
6 28 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 38 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
16 19 1 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 28 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 27 1 0 0 0 0
24 27 2 0 0 0 0
24 29 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,3R,3aR,6aS)-7'-chloro-5'-methyl-2',4,6-trioxo-5-[(1R)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
4.2 InChl
InChI=1S/C25H24ClN3O5/c1-12-10-15-21(16(26)11-12)27-24(34)25(15)20-19(17(28-25)8-9-18(30)31)22(32)29(23(20)33)13(2)14-6-4-3-5-7-14/h3-7,10-11,13,17,19-20,28H,8-9H2,1-2H3,(H,27,34)(H,30,31)/t13-,17+,19-,20+,25+/m1/s1
4.3 InChlKey
HWJONCYPAWENCD-ROIIBWEZSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)Cl)NC(=O)[C@@]23[C@H]4[C@@H]([C@@H](N3)CCC(=O)O)C(=O)N(C4=O)[C@H](C)C5=CC=CC=C5
4.5 lsomeric SMILES
-
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
