3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.4624 3.3655 1.9117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 4.3040 0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -1.7906 1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 -2.9920 -0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 -3.6877 0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 -0.3540 0.8134 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9756 -0.7072 -1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 2.4012 -0.1386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7889 2.7076 0.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0743 0.9655 0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6514 1.6884 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 -0.0785 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3070 0.2694 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 3.4475 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2019 4.1214 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 0.5144 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7842 -1.4181 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2854 -0.7258 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 -2.3958 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 0.2847 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4873 0.3404 -1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0170 -2.0509 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7002 -0.1271 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 -0.0715 -2.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 -0.3053 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -2.3627 2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 -3.6676 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9292 -1.6749 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1416 2.4717 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9992 2.5961 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 1.0195 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 1.8606 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 1.8106 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6747 3.2446 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4158 4.4651 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 4.8876 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0705 4.2745 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 -0.4603 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 0.4248 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 0.5096 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 4.0200 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 5.2014 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7598 -0.2084 -3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3182 -4.2129 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 -3.4525 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2816 -2.0117 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 -2.0616 2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2612 -2.9597 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0958 -4.1830 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 -4.4101 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8583 -0.7778 -2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0686 -1.9491 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0499 -2.3948 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8283 -1.6967 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 41 1 0 0 0 0
2 15 1 0 0 0 0
2 42 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 19 1 0 0 0 0
5 44 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 51 1 0 0 0 0
8 9 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 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
4.2 InChl
InChI=1S/C21H26O7/c1-26-16-7-11(4-5-15(16)24)18-14(10-23)13(9-22)6-12-8-17(27-2)20(25)21(28-3)19(12)18/h4-5,7-8,13-14,18,22-25H,6,9-10H2,1-3H3/t13-,14-,18+/m0/s1
4.3 InChlKey
ZPRAJLPWRSLALC-SUNYJGFJSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)OC)O
4.5 lsomeric SMILES
COC1=C(C(=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)OC)O
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
