3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
-2.6329 0.2943 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 -1.5455 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -3.0715 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 -0.1079 -0.1502 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8764 0.3333 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2503 0.2345 0.3658 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5856 0.3741 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9666 0.7206 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 -0.6957 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3245 1.0314 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5054 -1.9265 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6852 -0.5285 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1140 1.6737 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 0.8046 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2643 1.8846 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 -1.5844 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5538 1.0383 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4571 -0.0209 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9909 -1.3298 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 2.4215 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 1.3717 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 -0.2986 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 -0.8215 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6651 0.3064 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 1.8134 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4632 0.6614 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0648 2.0937 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2814 0.9474 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 2.5163 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 2.9169 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 -2.6213 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5288 0.1552 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 -2.1563 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 2.9963 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2239 2.4115 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 2.9402 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4'R)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-one
4.2 InChl
InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17?/m1/s1
4.3 InChlKey
DNLNYCCHXAULQA-YQDUUYOCSA-N
4.4 Canonical SMILES
CC1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1
4.5 lsomeric SMILES
C[C@@H]1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1
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 |
| 楮实子 |
Broussonetiae Fructus |
- |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 甘西鼠尾草 |
Przewalsk Sage |
Salvia przewalskii |
7. 相关靶点
8. 相关疾病
