3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
4.9633 1.2835 0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 0.0047 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 0.3623 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8356 -0.6637 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 -1.3648 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 -0.3479 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 0.9415 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4378 -2.0009 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0903 -2.3463 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2530 -1.7467 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 -0.7965 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 0.5482 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3392 1.6938 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 0.9727 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 1.9941 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2567 -1.4154 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 -1.2598 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9687 1.5745 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 2.5667 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3767 2.0050 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 -2.8192 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 -3.4002 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5126 -2.8030 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 2.5360 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0172 3.0332 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1431 -1.9823 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2797 -1.0268 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 -2.0953 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 -1.0104 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2458 -0.8020 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7622 -2.3454 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6336 1.4995 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 2.2490 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 3.2734 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 2.6845 -1.5251 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 3 1 0 0 0 0
2 5 2 0 0 0 0
2 7 1 0 0 0 0
3 4 2 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 14 2 0 0 0 0
6 16 1 0 0 0 0
7 12 2 0 0 0 0
7 20 1 0 0 0 0
8 9 2 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-ethenyl-1,7-dimethylphenanthren-2-ol
4.2 InChl
InChI=1S/C18H16O/c1-4-13-10-17-14(9-11(13)2)5-6-15-12(3)18(19)8-7-16(15)17/h4-10,19H,1H2,2-3H3
4.3 InChlKey
ZUJPWASMQHMHLE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1C=C)C3=C(C=C2)C(=C(C=C3)O)C
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
