3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
0.2763 -1.9871 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 2.8006 0.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1149 -2.1335 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9524 -0.8750 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 0.3804 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1489 0.4118 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8727 -0.7849 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5954 -3.3097 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 -2.5555 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3500 -0.9363 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 1.5364 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 -0.8114 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 0.3621 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 1.5827 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4719 1.4578 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2663 1.5582 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 0.3356 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 0.2222 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1697 0.5635 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 2.7000 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8433 -0.5181 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -3.6659 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6125 -3.0275 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 -4.1599 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 -1.7639 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 -2.7911 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 -3.4347 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 -1.8872 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6540 2.5260 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 -1.7568 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 2.4719 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 1.1050 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7616 -0.6196 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1798 0.1429 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 1.5448 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2503 0.5659 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3275 2.5435 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9081 3.5079 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2058 3.0219 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 3.4683 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0014 -1.5189 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8156 -0.4414 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 -0.4125 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 14 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 12 2 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 18 2 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
4.2 InChl
InChI=1S/C19H22O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h7-11,20H,5-6H2,1-4H3
4.3 InChlKey
SVTKBAIRFMXQQF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)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
