3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-3.2295 -2.8802 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3100 -0.4635 -0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -0.5908 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -0.5907 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 0.6455 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 0.6460 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4286 0.6793 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 0.6804 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 1.8425 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 -0.4929 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 1.8427 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1302 -1.7619 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 -1.7613 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5265 -1.7141 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 -0.4916 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2962 -1.7130 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 1.9756 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6731 -0.4685 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1714 1.9402 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 2.6763 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 2.8121 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 2.8120 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 -2.7401 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4446 -2.7469 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8557 -2.6419 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 2.4973 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0478 1.8530 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6977 2.6162 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0345 0.1260 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1150 -1.4623 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 -0.0534 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 2.2868 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 -3.6263 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6464 -1.3737 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1530 3.5996 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4418 2.3722 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 15 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 2 0 0 0 0
4 6 2 0 0 0 0
4 13 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 15 2 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 14 2 0 0 0 0
10 18 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
15 16 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-ethenyl-1,7-dimethylphenanthrene-2,6-diol
4.2 InChl
InChI=1S/C18H16O2/c1-4-12-10(2)18(20)9-16-14(12)6-5-13-11(3)17(19)8-7-15(13)16/h4-9,19-20H,1H2,2-3H3
4.3 InChlKey
FEOBWEMWBQNAEA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1C=CC3=C(C(=C(C=C23)O)C)C=C)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
