3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
4.0431 2.6763 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4463 -1.6587 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 -0.6785 -0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 2.3634 -0.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5250 -1.4797 -0.5859 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3120 -0.1806 -0.6256 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2336 -1.2132 0.1799 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9037 -1.3930 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 0.8695 0.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0879 0.3327 -0.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0842 0.9241 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0503 -1.8506 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 -1.6342 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7047 2.2699 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 0.1547 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 -1.1743 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5902 0.5234 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3121 -0.6358 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 1.7847 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 -2.0141 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 0.1383 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7102 -1.8967 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 -1.3905 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 0.8611 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 0.4923 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1982 1.9871 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 0.8385 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0314 -2.8621 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 -1.0413 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4434 -1.5307 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 -2.6855 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 2.9819 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 2.3037 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 3.5733 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 2.5156 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9884 1.5911 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 3.1775 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 34 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 19 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
4.2 InChl
InChI=1S/C15H18O4/c1-15-4-13-8(10(6-17)14(18)19-13)3-12(15)9(5-16)7-2-11(7)15/h4,7,9,11-12,16-17H,2-3,5-6H2,1H3/t7-,9-,11-,12+,15+/m1/s1
4.3 InChlKey
ULWLTEZXDAFDPV-DIZHWTHNSA-N
4.4 Canonical SMILES
CC12C=C3C(=C(C(=O)O3)CO)CC1C(C4C2C4)CO
4.5 lsomeric SMILES
C[C@@]12C=C3C(=C(C(=O)O3)CO)C[C@H]1[C@@H]([C@@H]4[C@H]2C4)CO
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 |
| 银线草 |
Japanise Chloranthus |
Chloranthus japonicus |
7. 相关靶点
8. 相关疾病
