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
1.6392 -2.0196 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1980 1.0542 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 -0.9859 -0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 1.7209 -0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 -1.5959 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 0.1624 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7787 -0.3182 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 1.5496 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8364 0.6068 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 -0.6668 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 2.4293 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5529 1.9651 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1716 0.1697 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 -1.6784 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 2.0504 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0128 -0.1558 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 1.2035 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4907 -1.1752 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 -2.0997 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -2.8281 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 1.6401 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0561 -1.0285 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0663 3.4953 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3392 2.6985 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 -2.4742 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3126 3.1178 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7042 -3.1532 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4364 2.6828 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 -2.9321 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3141 -3.8242 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 -2.4120 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 -2.5596 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2927 0.8817 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 2.1289 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4956 2.3938 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6335 -0.7783 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8869 -0.3588 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4490 -2.0483 0.6131 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 16 1 0 0 0 0
3 22 1 0 0 0 0
4 17 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 14 1 0 0 0 0
8 11 1 0 0 0 0
8 15 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 19 2 0 0 0 0
14 25 1 0 0 0 0
15 17 1 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
1,5,6-trimethoxyphenanthrene-2,7-diol
4.2 InChl
InChI=1S/C17H16O5/c1-20-15-11-5-4-9-8-13(19)16(21-2)17(22-3)14(9)10(11)6-7-12(15)18/h4-8,18-19H,1-3H3
4.3 InChlKey
JHNVCKNCEVZGGC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)OC)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 石斛 |
Dendrobium |
Herba Dendrobii |
7. 相关靶点
8. 相关疾病
