3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-0.9936 -2.0510 -1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 -2.2551 0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1085 1.4080 -1.9026 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1539 1.8757 0.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6823 2.2015 0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 -0.4591 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9441 -1.3365 -0.0780 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6151 -1.2749 -0.1609 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2117 -0.4805 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 -0.4073 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5187 -1.2844 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 -1.1976 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7578 -0.4400 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3930 -0.2883 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3649 0.0980 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2691 -0.2148 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 0.2465 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9354 -0.0043 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5105 0.8798 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 0.5671 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0431 1.0864 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0456 0.8357 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0354 1.1143 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5995 1.3810 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 0.2717 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 0.0967 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9252 -2.0737 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 -1.8097 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2368 0.2672 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1632 0.0753 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 0.3430 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8714 0.1451 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5827 -1.8335 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 -2.0562 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 -1.9465 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2282 -1.7625 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0274 -1.3990 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 -2.9787 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9571 -0.0811 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7914 -0.6348 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 0.0242 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5100 -0.4227 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8182 0.7465 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4648 1.5054 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4742 1.0621 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6438 2.1769 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6591 1.8907 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9317 2.4865 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 1 0 0 0 0
2 8 1 0 0 0 0
2 38 1 0 0 0 0
3 19 1 0 0 0 0
3 46 1 0 0 0 0
4 23 1 0 0 0 0
4 47 1 0 0 0 0
5 24 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 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
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17-/m1/s1
4.3 InChlKey
XLTITIJKWVRJMS-IAGOWNOFSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)O)O)O)O
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 |
| 箭根薯 |
Arrowroot Tacca |
Tacca chantrieri |
7. 相关靶点
8. 相关疾病
