3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
0.1202 2.1311 1.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 -2.2545 2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 0.4953 -1.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1026 -6.0396 -2.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2413 -6.0305 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2714 -0.9035 -1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 1.3704 -2.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 -1.1325 -0.3913 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 0.0472 2.1377 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2126 1.9956 -1.4831 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 0.0813 1.5155 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5855 0.2382 0.0791 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6145 -1.3719 1.6196 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8209 -1.9762 0.2333 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7785 1.1505 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1185 0.9086 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 -1.2855 2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 0.8845 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 -3.4248 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 2.1547 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0136 1.1087 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 -4.0263 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 0.5027 2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4075 3.1394 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9532 2.0943 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6520 3.1015 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 0.7719 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9766 -5.4574 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 4.2044 -2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2925 2.0777 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 -0.2966 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5977 2.0986 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 0.0005 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 2.3720 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 1.2990 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9236 -0.0285 -2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8702 0.2545 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 -1.8972 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1042 -1.9250 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8221 -1.1965 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 -4.0224 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2137 -3.4999 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7942 2.6107 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 0.3287 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 -3.4679 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5691 -4.0062 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9761 -0.2567 3.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 1.4089 3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4002 3.8574 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2273 4.7878 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8797 3.7635 -3.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 4.9008 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2878 2.7341 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0731 2.4151 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5653 1.0672 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 -1.3266 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1743 2.9280 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4205 -6.9653 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 3.3933 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 -0.2570 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0020 -0.2223 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 28 1 0 0 0 0
4 58 1 0 0 0 0
5 28 2 0 0 0 0
6 33 1 0 0 0 0
6 36 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 40 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 28 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
25 26 2 0 0 0 0
25 30 1 0 0 0 0
26 49 1 0 0 0 0
27 31 2 0 0 0 0
27 32 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 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
4.2 InChl
InChI=1S/C26H25N3O7/c1-12-7-13(2)22-15(8-12)26(25(34)27-22)21-20(16(28-26)4-6-19(30)31)23(32)29(24(21)33)10-14-3-5-17-18(9-14)36-11-35-17/h3,5,7-9,16,20-21,28H,4,6,10-11H2,1-2H3,(H,27,34)(H,30,31)/t16-,20-,21+,26+/m1/s1
4.3 InChlKey
LERNXAHDJSRORW-WYMULPSZSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)[C@]3([C@H]4[C@@H]([C@H](N3)CCC(=O)O)C(=O)N(C4=O)CC5=CC6=C(C=C5)OCO6)C(=O)N2)C
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
