3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
-0.9153 2.5308 -1.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 -2.3581 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 -2.4900 0.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6213 0.4167 0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 2.3685 -0.2234 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1849 2.4808 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 1.2566 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 1.0342 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4534 -0.0154 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 -0.1273 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -1.1225 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 1.3919 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7031 -1.3447 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 0.9552 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 0.2773 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 -0.9777 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0993 -1.4124 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8524 -0.2647 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9356 -2.5994 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 3.1812 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 2.5885 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7252 3.3732 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 2.3759 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8078 1.8483 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3425 -1.8405 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 -2.3473 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9369 -0.3175 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5054 3.4026 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 -3.2059 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8405 1.3554 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 -3.5551 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -2.6668 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3994 -1.8154 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 28 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
11 16 2 0 0 0 0
12 15 2 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
18 27 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
(9R)-4-methoxy-9,10-dihydrophenanthrene-2,5,9-triol
4.2 InChl
InChI=1S/C15H14O4/c1-19-13-7-9(16)5-8-6-12(18)10-3-2-4-11(17)15(10)14(8)13/h2-5,7,12,16-18H,6H2,1H3/t12-/m1/s1
4.3 InChlKey
FRNDIOQCIXBSFC-GFCCVEGCSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C3=C(C=CC=C3O)[C@@H](C2)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
