3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
1.3569 -1.6461 0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 1.3959 2.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0006 0.0282 -2.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2094 1.8153 0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 0.4736 -0.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5442 1.7402 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6345 -2.3682 -0.0290 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7815 -2.6744 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 -1.4771 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 -3.6480 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -1.2693 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 -0.5795 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 0.5262 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2817 -0.1636 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3844 0.7342 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 -0.7891 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9989 0.2744 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 -0.9826 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 1.1444 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 -0.1129 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 0.9507 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9427 1.1102 3.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 -0.9363 -3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 3.0122 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 1.8578 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 1.5837 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 -1.8232 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 -3.0137 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2219 -3.4984 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 -3.4240 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 -4.2536 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5384 -4.2505 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 -1.9985 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -0.7919 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 -1.8098 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 1.9871 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6639 -0.2832 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 1.9027 4.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8716 1.1463 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2389 0.1660 3.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 -0.9473 -3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1776 -1.9292 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4822 -0.6280 -3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8172 3.3594 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3008 2.8519 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 3.7817 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 2.6801 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 2.5351 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 1.4736 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 1.5902 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 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
3-methoxy-4-[(2S)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxybenzaldehyde
4.2 InChl
InChI=1S/C20H24O6/c1-13(26-16-7-6-14(12-21)9-17(16)22-2)8-15-10-18(23-3)20(25-5)19(11-15)24-4/h6-7,9-13H,8H2,1-5H3/t13-/m0/s1
4.3 InChlKey
BOCUVDNZFZFUED-ZDUSSCGKSA-N
4.4 Canonical SMILES
C[C@@H](CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2)C=O)OC
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
