3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.3150 -3.1843 -0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 0.8729 0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2293 -1.1429 -1.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -1.0009 -0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5570 2.7955 -1.9274 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 -0.3591 0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 1.3518 -0.1181 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 -0.1522 1.8056 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5619 0.6634 0.9444 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0378 -1.6274 1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9108 -1.6845 0.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7604 0.1528 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 0.9992 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2478 -1.9425 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 -0.3128 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8730 -0.2146 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 2.2627 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7443 1.3951 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 0.0776 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0016 0.9263 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6215 2.6240 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 -3.5631 -2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 1.0630 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4406 0.1799 2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 1.4260 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5236 -1.9051 2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 -2.3164 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6898 -2.4433 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -0.9691 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 2.0508 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1156 -0.2759 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8869 1.2265 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7792 3.5086 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9579 2.8714 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2064 1.8031 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3894 -4.5701 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 -3.5769 -2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 -2.8777 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0703 1.9607 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0841 1.2100 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3351 0.2079 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 17 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 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 18 2 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl (2S)-4-acetyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate
4.2 InChl
InChI=1S/C16H18N2O5/c1-9(19)17-12-7-5-4-6-10(12)11-8-13(15(20)22-2)18(14(11)17)16(21)23-3/h4-7,11,13-14H,8H2,1-3H3/t11?,13-,14?/m0/s1
4.3 InChlKey
ZKMAGAPYZQZBHO-QRMWWUJWSA-N
4.4 Canonical SMILES
CC(=O)N1C2C(CC(N2C(=O)OC)C(=O)OC)C3=CC=CC=C31
4.5 lsomeric SMILES
CC(=O)N1C2C(C[C@H](N2C(=O)OC)C(=O)OC)C3=CC=CC=C31
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
