3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.1237 -3.2183 -0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 1.0833 0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4655 -1.1192 -1.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8261 -0.7402 -0.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6372 2.7521 -1.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 0.8658 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7603 -0.2853 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1508 1.2927 -0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 -0.2668 1.8467 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7637 0.6466 0.9695 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3771 -1.7012 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 -1.6544 0.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4998 -0.0541 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 0.8265 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 -1.9353 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6864 -0.6282 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1058 -0.0266 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1571 2.2585 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 1.1467 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8690 -0.3133 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 0.5688 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 2.7367 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 -3.6229 -2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9504 1.3880 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 0.0401 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 1.4348 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9951 -1.9539 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4150 -2.4538 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1201 -2.3509 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 -1.3104 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 1.8245 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8015 -0.7600 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 2.9851 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6416 3.6466 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2121 1.9768 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7427 0.3822 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8792 -4.6619 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 -3.5609 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4520 -3.0021 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1691 2.2908 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 1.5811 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5650 0.5683 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl (2S)-4-acetyl-6-hydroxy-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate
4.2 InChl
InChI=1S/C16H18N2O6/c1-8(19)17-12-6-9(20)4-5-10(12)11-7-13(15(21)23-2)18(14(11)17)16(22)24-3/h4-6,11,13-14,20H,7H2,1-3H3/t11?,13-,14?/m0/s1
4.3 InChlKey
KBAAHMQZNNBUBY-QRMWWUJWSA-N
4.4 Canonical SMILES
CC(=O)N1C2C(CC(N2C(=O)OC)C(=O)OC)C3=C1C=C(C=C3)O
4.5 lsomeric SMILES
CC(=O)N1C2C(C[C@H](N2C(=O)OC)C(=O)OC)C3=C1C=C(C=C3)O
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
