3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
2.6648 -0.6050 -0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 0.2363 1.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1370 -1.9462 1.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9770 -1.6761 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 0.1329 2.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7678 0.5152 0.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2065 -0.5720 -3.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 3.0801 -0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 -1.7375 1.7918 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 4.2441 -0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2999 -0.9970 0.5143 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8580 -1.6042 -0.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0974 -0.6729 1.4010 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7602 -0.7558 -1.4634 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0278 0.0979 0.6273 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2208 -1.4033 -2.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 0.8982 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 0.3085 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -0.9164 -0.0072 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1003 -1.5656 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 1.0314 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6810 -1.0695 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0027 2.2204 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3197 2.3596 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 -1.3784 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 2.9511 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5093 -2.5098 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2334 -0.6729 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8316 -2.9357 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5557 -1.0991 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8547 -2.2305 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1649 3.8049 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 4.4671 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9167 -0.1054 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 -2.6280 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6788 -1.5951 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1383 0.2419 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 1.0912 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7754 -2.3822 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0016 -1.5236 -3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 -2.7463 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6638 -2.2011 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7354 0.3359 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 -1.1730 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 -1.3077 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0872 -2.6559 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9661 2.7098 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 -0.4662 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7206 -3.0688 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0262 0.2038 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0644 -3.8171 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3523 -0.5520 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8841 -2.5627 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9427 4.3265 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6455 3.1241 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 4.5470 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 4.0952 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5033 3.9821 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6561 5.5442 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 12 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 16 1 0 0 0 0
7 48 1 0 0 0 0
8 24 1 0 0 0 0
8 32 1 0 0 0 0
9 22 2 0 0 0 0
10 26 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1
4.3 InChlKey
HTJQSWAVTHDBPX-PHKHNSMASA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)OC4C(C(C(C(O4)CO)O)O)O)OC
4.5 lsomeric SMILES
COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 穿心莲 |
all-grass of Common Androgrphis |
Herba andrographitis |
7. 相关靶点
8. 相关疾病
