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
-2.7164 -2.4390 -1.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 2.6018 -2.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 -3.4269 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -0.9794 0.2935 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4822 1.9107 -0.4167 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 -0.8140 -1.1171 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8602 0.9938 -0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8175 1.1451 1.5782 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0533 1.5321 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7026 -0.5365 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6496 1.6883 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7008 -0.3905 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5587 1.7330 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 2.0543 1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7439 -1.9574 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3212 2.4079 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2977 2.5626 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 2.7293 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 -2.4298 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -3.2323 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 -2.1147 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 -1.9721 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2402 -4.1637 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 -1.0026 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 -0.2211 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9465 -0.2860 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 -2.8948 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6231 -3.9955 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3167 0.8583 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 2.1350 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1661 0.6395 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 3.1930 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5088 1.6974 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0021 2.9742 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7452 1.2257 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 1.5242 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9574 1.1065 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 2.6215 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 -0.9993 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5203 -0.9127 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 1.1490 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9572 2.6857 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8375 -0.6776 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5846 -0.8138 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5414 1.9167 2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 2.7980 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7343 3.1110 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -2.8881 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 -1.5918 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 -5.0299 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -0.7808 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4711 0.6941 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 0.0506 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6801 -1.0965 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 -2.7751 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 -4.7306 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1584 2.3268 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5668 -0.3504 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 4.1875 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1699 1.5270 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2692 3.7979 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 2 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 58 1 0 0 0 0
32 34 2 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R)-11-[2-(1-benzylindol-4-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C28H27N3O3/c32-27-11-5-8-24-22-14-21(17-31(24)27)16-30(18-22)28(33)19-34-26-10-4-9-25-23(26)12-13-29(25)15-20-6-2-1-3-7-20/h1-13,21-22H,14-19H2/t21-,22+/m1/s1
4.3 InChlKey
XPXZDTOWQUEPMS-YADHBBJMSA-N
4.4 Canonical SMILES
C1[C@@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)COC4=CC=CC5=C4C=CN5CC6=CC=CC=C6
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
