3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
1.3319 -2.0947 1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3537 -2.3336 -0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3445 1.4489 1.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4416 1.0096 -2.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4009 1.9853 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4203 2.0406 0.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 -0.5227 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 -1.3661 0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2664 -1.3661 0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5675 -0.5247 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5203 -0.4775 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8678 -1.3355 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8373 -1.2519 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0802 -0.4478 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -0.3730 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6561 0.0946 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6903 -0.0860 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 -0.1889 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5405 0.1346 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7764 0.9160 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8231 0.7278 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7170 0.6326 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6732 0.9485 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3069 1.1850 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3147 1.2450 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 0.0103 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 0.2275 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 -2.0988 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2365 -1.9072 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 0.2233 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 0.0314 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 0.0751 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 0.2719 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 -2.0941 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 -1.8906 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9303 -1.9953 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8129 -1.8329 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7231 -2.8480 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3976 -1.8558 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2440 -0.1116 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3087 -0.4857 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1429 -0.6130 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0466 -0.0890 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1196 0.8343 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0507 1.3487 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1067 1.9891 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9619 1.8241 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6255 2.0584 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9452 1.8810 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 20 1 0 0 0 0
3 46 1 0 0 0 0
4 21 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 25 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 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
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 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
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 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
19 43 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3R,5R)-7-(3,4-dihydroxyphenyl)-3,5-dihydroxyheptyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C19H24O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14-15,20-25H,1-2,5-6,11H2/t14-,15-/m1/s1
4.3 InChlKey
DACLCJIHILFMRQ-HUUCEWRRSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)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
