3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 1 0 0 0 0 0999 V2000
-1.6762 1.1603 -0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 -3.1968 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7915 1.7070 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 -0.2438 0.7676 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7027 0.2013 -0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6131 0.8242 0.1592 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8424 -1.5864 0.6092 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4332 -0.8520 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5672 -1.8805 -0.8929 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3454 -0.5067 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 -1.5703 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3572 1.6583 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 -0.1856 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 2.2323 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3970 1.2411 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 -0.0363 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 1.0337 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 1.5232 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4786 -2.3648 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 -0.3800 -2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3674 -1.3302 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 -1.8553 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 -1.3466 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0036 -2.5439 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 2.4771 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 1.0462 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 -0.5384 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4341 -0.8375 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 3.1426 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 2.5389 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4691 1.2678 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 1.5611 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 -0.3429 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 -3.3498 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
15-hydroxy-13-oxa-7-azatetracyclo[6.5.2.01,10.02,7]pentadec-10-en-12-one
4.2 InChl
InChI=1S/C13H17NO3/c15-10-7-13-8(6-12(16)17-13)5-9(10)14-4-2-1-3-11(13)14/h6,9-11,15H,1-5,7H2
4.3 InChlKey
SVHWKXNNRMAUAN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN2C(C1)C34CC(C2CC3=CC(=O)O4)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
