3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
-2.0258 3.7188 -1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0112 3.7248 1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 -4.1464 -0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6828 -4.1354 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0074 4.0343 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 0.4410 1.2188 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 0.4514 -1.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6206 1.8329 -0.4662 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6154 1.8343 0.4630 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7393 1.0330 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 1.0381 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0085 3.2904 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 3.2934 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 -0.3254 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 -0.3194 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6866 1.4765 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6838 1.4843 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1714 -0.6722 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1747 -0.6629 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -1.2962 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 -1.2920 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7468 -1.9467 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 -1.9356 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0041 -2.5751 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0111 -2.5691 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 -2.8931 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 -2.8837 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3656 1.5023 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3606 1.5020 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0097 5.0483 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 2.4300 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8250 2.4382 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3401 0.4858 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3416 0.4986 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5559 -1.0654 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5577 -1.0638 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -2.1901 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6401 -2.1764 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5396 -3.3185 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 -3.3138 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 -4.6759 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 -4.6664 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 26 1 0 0 0 0
3 41 1 0 0 0 0
4 27 1 0 0 0 0
4 42 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 35 1 0 0 0 0
21 25 2 0 0 0 0
21 36 1 0 0 0 0
22 26 2 0 0 0 0
22 37 1 0 0 0 0
23 27 2 0 0 0 0
23 38 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 27 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-3,4-bis(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione
4.2 InChl
InChI=1S/C20H15N3O4/c24-9-1-3-11-13(7-21-15(11)5-9)17-18(20(27)23-19(17)26)14-8-22-16-6-10(25)2-4-12(14)16/h1-8,17-18,21-22,24-25H,(H,23,26,27)/t17-,18-/m1/s1
4.3 InChlKey
MDOQJLLAKJRIGD-QZTJIDSGSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1O)NC=C2[C@@H]3[C@H](C(=O)NC3=O)C4=CNC5=C4C=CC(=C5)O
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
