3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 1 0 0 0 0 0999 V2000
2.6047 -3.6330 -3.1024 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 -1.8283 0.8937 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 2.0955 -1.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 1.0371 2.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2906 4.6501 0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2410 -1.9781 1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7830 -0.4419 0.5975 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 1.3170 -0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6111 -0.0356 -0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1791 -1.0179 1.8793 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 5.6283 -1.3494 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 0.3032 1.1028 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5001 0.1421 0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5959 1.6638 0.5406 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9011 2.3871 0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0451 -0.6732 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 -1.1397 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 1.3058 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4249 0.1591 1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8419 3.4840 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -1.7784 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5517 -0.6944 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5216 -1.6940 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 4.6225 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4659 -2.9791 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -2.9107 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9613 -0.6020 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0500 -3.5501 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3665 -1.4042 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 0.2940 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6708 -1.2822 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1764 0.3983 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5513 -0.4051 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5792 -1.4402 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 0.3014 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 2.2003 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 2.8254 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 1.0975 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 3.1038 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8468 3.9053 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 -1.2828 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 -1.7501 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4730 -0.2449 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 -1.1938 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2187 -3.4608 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 -4.4949 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4403 5.5832 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 6.4567 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 -2.1096 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 0.9187 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8730 1.0883 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7866 -0.9901 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2857 -2.2615 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 24 2 0 0 0 0
6 31 1 0 0 0 0
6 34 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 38 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
10 41 1 0 0 0 0
11 24 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
25 28 2 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 46 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
4.2 InChl
InChI=1S/C23H19ClN4O6/c24-11-2-3-13-12(6-11)23(22(32)26-13)19-18(14(27-23)7-17(25)29)20(30)28(21(19)31)8-10-1-4-15-16(5-10)34-9-33-15/h1-6,14,18-19,27H,7-9H2,(H2,25,29)(H,26,32)/t14-,18+,19-,23+/m0/s1
4.3 InChlKey
NIFBNRWDNNIMEZ-IJFYOMKJSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C=C(C=C2)CN3C(=O)[C@@H]4[C@@H](N[C@@]5([C@@H]4C3=O)C6=C(C=CC(=C6)Cl)NC5=O)CC(=O)N
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
