3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
2.7713 1.7379 1.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 -2.4291 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0870 -0.8037 0.5393 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 -0.2885 0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5476 1.1369 0.1845 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0828 0.9138 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 -0.4318 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 -1.2147 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5627 -0.8783 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5539 0.0861 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 1.8728 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 1.4522 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0092 -0.5410 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9794 -0.3349 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9008 -2.3299 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 2.4879 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 -0.4357 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7322 -0.4810 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 1.7819 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3597 2.9265 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8635 0.1431 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3951 -1.5662 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4344 -0.4066 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 -1.2725 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5165 0.3567 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3272 -2.8589 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 -2.5507 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6850 -2.7763 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 1.8254 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 2.3932 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8805 3.4999 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 2.4247 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 0.5185 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 -1.1818 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0771 -1.6666 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 29 1 0 0 0 0
2 8 2 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13-/m0/s1
4.3 InChlKey
QQPCNRKHGFIVLH-ZANVPECISA-N
4.4 Canonical SMILES
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O
4.5 lsomeric SMILES
C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)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 |
| 凤尾草 |
all - grass of Chinese Brake |
Herba Pteridis multifidae |
7. 相关靶点
8. 相关疾病
