3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 1 0 0 0 0 0999 V2000
-1.3248 1.3341 0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 2.1395 0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 2.5736 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1609 -1.2128 -0.1744 N 0 0 2 0 0 0 0 0 0 0 0 0
0.5352 0.1238 -0.4260 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8108 0.0699 0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2070 -1.9783 0.6675 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4857 -0.8764 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 1.3017 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 -1.1419 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9169 -0.5446 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8268 1.1713 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4104 -0.2331 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 -2.6517 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 -1.9461 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 0.3264 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5048 1.5445 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3565 0.2135 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 -2.7315 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3722 -1.2266 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1801 -0.4106 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 2.2492 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4867 1.3794 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 -2.1466 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4611 -0.7853 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 1.4053 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 -0.1870 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 -0.6900 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -3.7038 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 -2.4064 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 0.1809 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2752 3.0153 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,8S)-4-hydroxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
4.2 InChl
InChI=1S/C13H15NO3/c15-10-3-4-14-9-2-1-8-5-12(16)17-13(8,7-9)11(14)6-10/h1-2,5,9-11,15H,3-4,6-7H2/t9-,10+,11-,13+/m1/s1
4.3 InChlKey
XBTUEUZQDYSZCE-XZUYRWCXSA-N
4.4 Canonical SMILES
C1CN2[C@H](C[C@H]1O)[C@]34C[C@H]2C=CC3=CC(=O)O4
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
