3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
-0.6138 -2.2963 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 0.3320 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1648 -0.3399 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0329 0.0216 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4184 0.1101 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 1.1708 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1581 2.5073 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 2.5959 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 1.3593 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6223 -1.2424 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1854 -1.0556 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7184 -2.4305 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 1.0397 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 1.4244 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 -1.3598 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -0.9803 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 -0.2208 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 0.2590 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2803 -0.8944 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7960 3.3174 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 2.6559 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7378 3.4849 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 2.7223 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6341 -2.6492 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1563 -3.3090 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8416 1.9222 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 2.3827 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 -2.3361 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1131 -1.9167 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5573 0.5436 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3476 -0.6496 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 -1.5687 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 -1.3698 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-ol
4.2 InChl
InChI=1S/C16H14O3/c1-18-13-6-10-3-2-9-4-12(17)5-11-8-19-14(7-13)16(10)15(9)11/h4-7,17H,2-3,8H2,1H3
4.3 InChlKey
IPBCLSWKZDZRKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C3C(=C1)OCC4=CC(=CC(=C43)CC2)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
