3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 1 0 0 0 0 0999 V2000
-0.1600 2.2525 -1.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 -2.2531 -1.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -1.7923 -0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9279 1.7926 -0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1385 0.6123 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1386 -0.6121 0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 0.3320 -0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7078 -0.3321 -0.2739 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5708 -0.0883 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5709 0.0883 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 1.8677 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 -1.8679 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 0.0950 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 -0.0950 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8206 -0.9420 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8206 0.9420 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 1.3017 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6641 -1.3016 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1923 -0.7723 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1923 0.7724 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 1.4712 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 -1.4710 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2186 3.6652 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2186 -3.6659 -1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 0.4343 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8000 -0.4341 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 -2.9924 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2304 2.9925 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6811 1.8753 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6812 -1.8750 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 -0.0056 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 0.0055 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 -1.1409 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 0.4661 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4088 1.1409 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 -0.4660 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 2.3099 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 2.2751 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 -2.3100 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 -2.2751 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 -1.8550 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2924 1.8549 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 2.1149 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 -2.1149 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4395 2.4339 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4396 -2.4338 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6686 4.1163 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7806 4.0782 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 3.9032 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6683 -4.1169 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7807 -4.0785 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8442 -3.9042 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7969 -3.4637 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 -2.8257 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9686 -3.6938 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7967 3.4637 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4884 2.8258 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9685 3.6941 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2647 2.6911 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5744 2.0527 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7549 1.8414 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2649 -2.6908 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5744 -2.0524 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7552 -1.8412 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
17 21 2 0 0 0 0
17 43 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 25 2 0 0 0 0
20 26 2 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
4.2 InChl
InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1
4.3 InChlKey
KFLQGJQSLUYUBF-WOJBJXKFSA-N
4.4 Canonical SMILES
COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C=C2)OC)OC)COC
4.5 lsomeric SMILES
COC[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](CC2=CC(=C(C=C2)OC)OC)COC
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
