3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 40 0 1 0 0 0 0 0999 V2000
-0.0683 -0.7387 -1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 0.9060 1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8311 1.7024 -1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8717 0.5572 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5291 -1.7328 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0996 -1.6227 1.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 0.5585 -1.2415 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1670 0.4745 -0.7246 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1166 1.6108 -0.4720 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9401 -0.6806 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 0.8492 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 2.0158 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 0.3376 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 -0.4747 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 -0.8452 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 -0.3723 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 1.2877 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2380 -1.0141 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1994 -1.4250 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 0.3387 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4094 -0.9755 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4487 -0.7567 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7192 0.8243 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2924 2.4990 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3961 -1.6270 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 -0.4945 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2146 2.4321 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 2.8019 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8031 -1.7363 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9628 0.0204 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 -0.4825 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7613 2.3132 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 1.8001 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 -2.4534 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3130 -0.6890 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7928 -1.0972 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 33 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,17-tetraen-16-one
4.2 InChl
InChI=1S/C16H14O6/c17-8-1-2-16(18)14(3-8)19-6-10-9-4-12-13(21-7-20-12)5-11(9)22-15(10)16/h3-5,10,15,18H,1-2,6-7H2
4.3 InChlKey
IFWVGNKYQITBOH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2(C3C(COC2=CC1=O)C4=CC5=C(C=C4O3)OCO5)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
