3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.1216 0.3279 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 -1.9381 1.5035 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 1.5157 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0910 1.3040 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 -2.0174 0.0851 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8199 -0.6311 -0.5425 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7739 -2.5331 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 -1.4431 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4249 -0.0968 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2314 -0.1130 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 0.8981 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 -1.7726 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7447 0.5578 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1299 -0.7763 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 -0.4036 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5358 0.6528 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 2.3345 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 0.0729 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 1.1292 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8250 0.8392 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2254 2.0930 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3782 -2.7253 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6483 -0.6923 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7984 -2.8834 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0329 -3.3717 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -2.8101 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6604 -2.8357 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 -1.0497 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 -1.0015 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7824 0.8843 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7536 2.9433 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8043 2.7544 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 2.4437 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2867 -0.1567 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0596 1.7236 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4288 2.5541 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7428 1.3339 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9449 2.8672 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1234 1.8140 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 27 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-3-ol
4.2 InChl
InChI=1S/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3/t14-,17-/m1/s1
4.3 InChlKey
PSCVPMJLJOIQKC-RHSMWYFYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1OC(C(C2)O)C3=CC=C(C=C3)O)OC
4.5 lsomeric SMILES
CC1=C(C=CC2=C1O[C@@H]([C@@H](C2)O)C3=CC=C(C=C3)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 |
| 开口箭 |
Chinese Tupistra |
Tupistra chinensis |
7. 相关靶点
8. 相关疾病
