3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
0.2931 1.6060 0.8316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8956 -0.2788 -2.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6478 -0.5603 1.3045 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2064 -0.5704 1.1765 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 -0.3002 0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4578 0.2899 0.2596 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1500 0.8439 -0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7723 0.5752 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3368 0.4630 -1.0160 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8419 -0.4873 0.0937 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8827 -1.3175 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 1.5985 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 0.7083 1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 1.9582 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 -0.0956 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 2.5305 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 -0.6652 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 -1.2579 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8720 -0.1157 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 -1.3003 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 -0.7331 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 -1.3246 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5763 -1.5667 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 -1.2790 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7746 1.4486 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 0.0677 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 1.5452 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7222 -0.2375 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3919 -1.5943 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 -2.2736 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8240 1.8668 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 2.5345 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 1.2462 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 0.4579 2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 2.2403 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2281 2.3404 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -0.7051 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0824 2.6101 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 3.5156 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5464 -1.6013 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -1.2226 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 0.3276 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -1.7675 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9208 -0.7646 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 -1.8102 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8408 -2.1347 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3758 -1.2622 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 41 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,8bR)-3a-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol
4.2 InChl
InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14-,17-,18+,19-/m0/s1
4.3 InChlKey
ALNKTVLUDWIWIH-HLQCWHFUSA-N
4.4 Canonical SMILES
C=CC1CN2CCC1CC2C34C(CCO3)(C5=CC=CC=C5N4)O
4.5 lsomeric SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@]34[C@@](CCO3)(C5=CC=CC=C5N4)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
