3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
1.5949 2.7787 1.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 -2.5805 -1.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2929 -1.3139 0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 -1.7256 2.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1998 -1.9285 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6508 2.4224 -1.0088 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5115 0.8987 -1.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3977 2.7509 0.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7718 0.3330 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 2.2242 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 0.9616 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 3.2231 -1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 0.1369 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 4.2446 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2874 -0.8655 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 0.4032 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8482 -0.4571 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8434 0.0360 -1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4636 -1.4196 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 -0.7846 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9986 -1.1519 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 -0.6591 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0712 -1.2529 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 -3.7966 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 -0.9017 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 -1.5756 2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 2.7259 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 0.7696 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 2.2386 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 3.0609 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0544 4.2967 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0605 2.9391 -3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 4.8238 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 4.6433 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 4.4167 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 -1.3694 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1877 0.8816 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 -0.3443 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7962 0.4962 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 -0.7296 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 -3.8419 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4030 -3.8892 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 -4.6306 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5279 -1.1760 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6528 0.1785 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3388 -1.4133 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -1.8937 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0367 -2.0576 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7464 -0.5257 3.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1464 -2.0974 3.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 47 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
11 16 2 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
4.2 InChl
InChI=1S/C21H24O5/c1-11-12(2)21(23)15-10-19(26-5)18(25-4)9-14(15)20(11)13-6-7-16(22)17(8-13)24-3/h6-12,20,22H,1-5H3/t11-,12+,20-/m1/s1
4.3 InChlKey
LBJCQKYBKIAWHJ-XAAFQQQXSA-N
4.4 Canonical SMILES
CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)O)OC)OC)OC)C
4.5 lsomeric SMILES
C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)OC)OC)C
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
