3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
1.4073 -2.3261 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0876 1.3646 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6311 1.0640 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9451 -1.5723 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9474 -1.1961 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5777 -0.0470 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 -0.3732 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 1.2998 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7814 0.6603 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6202 -0.9939 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 2.2895 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 1.9745 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1569 0.3750 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 1.6505 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 -1.6802 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 -0.6317 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 0.6911 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6142 -0.9221 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7005 -1.9502 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 -3.1587 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5288 2.0351 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2506 1.4471 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 3.3258 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 2.7877 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6194 2.6862 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7224 -2.5435 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0358 -2.9684 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 -1.1455 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3139 -3.3639 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 -4.1100 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7028 -2.7037 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 -2.1480 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 1.3524 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6861 2.4484 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1827 2.8584 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3003 1.6756 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7697 2.3427 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 0.6331 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 28 1 0 0 0 0
5 18 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 10 2 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
18 19 1 0 0 0 0
19 27 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 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
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,7-trimethoxyphenanthrene-2,6-diol
4.2 InChl
InChI=1S/C17H16O5/c1-20-13-8-9-4-5-11-10(6-7-12(18)16(11)21-2)14(9)17(22-3)15(13)19/h4-8,18-19H,1-3H3
4.3 InChlKey
LLRLPRUFUGWYOL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 密花石斛 |
Denseflower Dendrobium |
Dendrobium densiflorum |
7. 相关靶点
8. 相关疾病
