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
0.9147 2.5303 -1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 -2.3579 -0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -2.4899 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6213 0.4170 0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.3685 -0.2237 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1850 2.4808 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 1.2564 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 1.0343 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4534 -0.0155 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 -0.1273 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3072 -1.1226 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4491 1.3916 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 -1.3446 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 0.9554 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 0.2769 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6976 -0.9778 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0994 -1.4122 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8525 -0.2645 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -2.5990 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 3.1813 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 3.3731 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 2.5884 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8912 2.3756 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8078 1.8485 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 -1.8407 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 -2.3470 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 -0.3172 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5045 3.4019 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 -3.2058 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8400 1.3558 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9679 -2.6666 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -1.8146 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 -3.5545 -1.9768 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
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
4.3 InChlKey
FRNDIOQCIXBSFC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C3=C(C=CC=C3O)C(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
