3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
-1.2010 0.9249 -1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 -1.9042 0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 -1.3911 1.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 0.6818 1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7159 1.9599 1.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 -1.4607 -1.1902 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3832 -0.2716 -1.7423 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1619 -0.7248 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 -2.4818 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9253 -0.0531 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 0.6205 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -0.8650 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 -1.1935 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 0.9902 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 1.5436 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4841 -0.6125 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 -0.2760 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9677 1.2295 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8697 1.0837 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 0.4316 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2752 1.7688 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 -1.9390 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 -0.4415 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 -3.2431 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3239 -3.0087 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0959 -2.2454 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 1.6286 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9413 2.5914 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6072 -0.6313 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 2.0568 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 -2.0640 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2634 1.4745 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1583 1.8237 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 2.7251 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6369 1.5940 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 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 19 2 0 0 0 0
15 28 1 0 0 0 0
16 20 2 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,9-diol
4.2 InChl
InChI=1S/C16H14O5/c1-19-12-5-4-10-15-11(7-20-16(10)14(12)18)9-3-2-8(17)6-13(9)21-15/h2-6,11,15,17-18H,7H2,1H3/t11-,15-/m0/s1
4.3 InChlKey
QDFJNOVWEADTGJ-NHYWBVRUSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)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
