3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
0.4005 1.6446 -0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 2.3989 -0.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 1.7415 1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 -2.4592 -1.7681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3413 -0.8916 0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4926 -3.7168 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2067 -2.3526 0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 2.2193 0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4998 1.8615 0.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7647 0.3670 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7984 3.7433 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 -0.3743 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 -0.2639 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9192 1.3075 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0935 -1.7466 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -1.6361 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 -2.3775 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 0.0357 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 2.6022 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8990 2.2483 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 -0.2953 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6186 0.6454 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2488 1.9172 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0258 0.2996 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9654 -3.0207 -2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 -2.1675 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5297 -0.7106 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9884 -1.0194 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 2.3167 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 4.0234 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3611 4.2374 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 4.1518 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7185 0.0992 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8612 0.3015 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 2.2911 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2906 -2.1150 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 2.9966 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 1.6695 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6842 3.3409 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 3.2372 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9526 -1.2839 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 2.6630 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7195 0.9275 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5728 -3.9781 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1932 -3.5527 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2380 -2.2320 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 -3.7319 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 -2.6879 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3665 -2.0940 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0817 -2.7757 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8843 -1.3455 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3077 -0.9375 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5995 -0.3467 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1568 -2.5341 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 8 1 0 0 0 0
3 35 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 28 1 0 0 0 0
7 54 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 42 1 0 0 0 0
24 27 2 0 0 0 0
24 43 1 0 0 0 0
25 45 1 0 0 0 0
25 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
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R,2R)-2-hydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]-1-methoxypropyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C21H26O7/c1-21(24,20(27-4)15-8-9-16(23)18(13-15)25-2)28-17-10-7-14(6-5-11-22)12-19(17)26-3/h5-10,12-13,20,22-24H,11H2,1-4H3/b6-5+/t20-,21-/m1/s1
4.3 InChlKey
VZXDQXGMVOLSGQ-VGKRUOJXSA-N
4.4 Canonical SMILES
CC(C(C1=CC(=C(C=C1)O)OC)OC)(O)OC2=C(C=C(C=C2)C=CCO)OC
4.5 lsomeric SMILES
C[C@@]([C@@H](C1=CC(=C(C=C1)O)OC)OC)(O)OC2=C(C=C(C=C2)/C=C/CO)OC
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
