3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
0.1904 -2.7655 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 -3.0857 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 -2.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 0.4963 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2005 1.3322 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 0.7171 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 -0.9081 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 -0.6850 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6494 1.0675 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 -1.5459 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 1.4698 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 2.7263 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3878 -1.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5524 -1.3015 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 0.8582 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7976 2.4577 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 0.2394 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6803 3.2813 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 -0.5262 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6520 -1.1465 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 1.6969 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3179 2.5562 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4311 3.4238 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 2.9136 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7826 0.6687 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6818 -1.0059 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 4.3608 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5433 -1.7684 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0601 2.0346 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6994 1.1404 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7110 2.5733 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 -3.3952 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -3.1133 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 1 0 0 0 0
2 32 1 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 12 2 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
11 15 2 0 0 0 0
11 22 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 20 1 0 0 0 0
14 19 2 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 20 2 0 0 0 0
17 25 1 0 0 0 0
18 27 1 0 0 0 0
19 26 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,8-dihydroxy-10-methylbenzo[a]phenalen-7-one
4.2 InChl
InChI=1S/C18H12O3/c1-9-7-12-11-4-2-3-10-5-6-13(19)17(15(10)11)18(21)16(12)14(20)8-9/h2-8,19-20H,1H3
4.3 InChlKey
RIJCCHRKCAHMMT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC4=C3C2=CC=C4)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
