3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 83 0 1 0 0 0 0 0999 V2000
-0.5848 1.6321 1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -0.1028 2.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3292 -2.2977 -0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -2.4542 -1.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 1.9862 -1.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 -1.5056 -1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0300 -1.6472 -1.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 -2.0378 -3.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4385 -1.1952 1.5138 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0089 -2.5772 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 -2.5369 2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4479 -0.3411 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 -1.2784 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4668 1.0423 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 -0.7223 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 -0.9441 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 -1.9111 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 -1.7026 3.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 -3.9306 2.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 1.8227 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -0.7987 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 -0.1638 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 -1.9875 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2905 1.2196 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3168 -1.4313 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 3.3056 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4849 -0.2018 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 -0.7943 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 -2.6503 -2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 4.0319 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 1.2389 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 -0.4150 -3.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 -4.1184 -2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4388 4.8042 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7181 1.7744 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4493 2.2155 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4212 5.5016 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0252 5.0381 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8584 3.2260 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8592 0.9071 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 -0.6961 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 -3.0097 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 -3.3216 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1530 -2.0716 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1113 -0.6437 3.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 -1.7583 4.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4760 -2.0608 4.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 -4.5304 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 -3.8714 3.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2344 -4.4605 3.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 3.5288 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4184 3.7086 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -0.2425 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3400 -0.8421 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2355 1.1198 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 -0.6939 3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 -2.5763 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 -2.5334 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7675 3.9117 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 1.9175 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4053 -1.9765 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1293 0.1387 -3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3469 0.2024 -3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1644 -1.3265 -3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 -4.6612 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -4.5599 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9589 -4.2096 -3.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 1.3687 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 2.3665 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8926 3.1127 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3763 6.5864 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 5.1773 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 5.2814 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8416 4.9687 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 6.0514 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 4.3329 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 3.8089 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9393 3.3423 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7513 3.6533 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0176 0.0109 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8009 1.4658 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7090 0.6123 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 55 1 0 0 0 0
2 15 1 0 0 0 0
2 56 1 0 0 0 0
3 16 1 0 0 0 0
3 57 1 0 0 0 0
4 17 1 0 0 0 0
4 58 1 0 0 0 0
5 24 1 0 0 0 0
5 36 1 0 0 0 0
6 25 1 0 0 0 0
6 61 1 0 0 0 0
7 28 2 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 20 2 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 26 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
23 25 2 0 0 0 0
23 29 1 0 0 0 0
26 30 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 31 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
30 34 2 0 0 0 0
30 59 1 0 0 0 0
31 35 2 0 0 0 0
31 60 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone
4.2 InChl
InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3
4.3 InChlKey
KLFWXYAHGSXKAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 沙糖木 |
Pedunculate Acronychia |
Acronychia pedunculata |
7. 相关靶点
8. 相关疾病
