3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-2.6700 -0.4827 0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4924 -3.6059 -0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 -1.2800 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3558 1.1909 0.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9552 -0.1712 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9657 0.0398 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0869 1.0171 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 1.8071 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 -1.2663 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 0.6754 0.8352 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0885 -0.0578 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 0.5552 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1265 0.0292 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1094 0.5468 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4983 -0.4204 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4391 1.7668 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 0.7980 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9107 1.3806 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 -2.5226 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1460 1.8114 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3514 2.0072 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3663 0.6334 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 2.7374 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 2.0142 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 -2.2430 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7064 -1.1642 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2765 0.6520 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 -0.7765 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 0.8972 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 0.8204 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0080 -0.2648 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 -0.1381 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0769 0.8753 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 -1.1729 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 -0.8764 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 2.4655 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3285 2.3156 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 1.5789 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3669 0.5059 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 0.6708 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 2.2748 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8084 -2.4760 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-carbaldehyde
4.2 InChl
InChI=1S/C16H23NO2/c18-12-17-11-16-8-5-14(19-16)9-13(16)10-15(17)6-3-1-2-4-7-15/h5,8,12-14H,1-4,6-7,9-11H2/t13-,14+,16+/m0/s1
4.3 InChlKey
WACYCSFGKQIXLB-SQWLQELKSA-N
4.4 Canonical SMILES
C1CCCC2(CC1)C[C@@H]3C[C@H]4C=C[C@@]3(O4)CN2C=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
