3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
1.1958 2.8046 0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 2.7629 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1241 -2.1636 -1.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3905 -2.1935 0.1748 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7326 -0.8234 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 -0.7247 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5313 0.3406 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 -2.1913 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 0.5480 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 1.6671 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9471 1.6166 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5302 -2.6589 1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 0.2211 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 -0.9524 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 -1.9608 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 1.0459 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4968 2.4178 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 0.2687 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9739 3.3027 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 -3.3273 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 -2.9271 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3358 -3.0740 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 -2.2675 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9515 -3.6693 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5696 -2.6816 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 -1.9996 2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 1.0947 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6436 -1.0179 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 -1.8358 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 -2.8656 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 3.2210 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 -0.3315 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9512 -0.3836 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7206 0.9333 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 4.1822 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5074 2.5757 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0497 3.6121 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3919 -3.4229 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 -4.2198 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7414 -3.2402 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 9 2 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 14 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 16 1 0 0 0 0
10 11 2 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-9-methoxy-4-(methoxymethyl)-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran
4.2 InChl
InChI=1S/C17H20O3/c1-10-6-5-7-12-14(10)13(9-18-3)15-11(2)8-20-17(15)16(12)19-4/h5,7-8,10H,6,9H2,1-4H3/t10-/m0/s1
4.3 InChlKey
CGLAZNJYDWVCGA-JTQLQIEISA-N
4.4 Canonical SMILES
C[C@H]1CC=CC2=C1C(=C3C(=COC3=C2OC)C)COC
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
