3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-1.8066 -2.4536 1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 -3.2300 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4343 -1.6841 0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3923 -0.9676 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1903 0.7137 -0.7808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8343 -0.2345 0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2013 1.7794 -0.1589 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8920 2.5324 1.0277 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4665 0.5671 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 1.5710 2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 1.3664 -1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8743 -1.1136 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 1.0842 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 -1.3518 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2286 2.8002 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2665 0.3465 -2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 3.5312 1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5309 -0.8828 -1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9415 -2.3919 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 0.4525 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0653 -0.2306 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 -1.3157 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3000 0.0186 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1827 -0.9068 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 0.0964 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 3.1232 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 -0.1046 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 1.1101 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 2.1485 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7115 1.0401 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 1.9963 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 2.0297 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 0.3671 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 1.8236 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 -1.7139 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4014 -1.0902 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1379 3.3448 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3994 2.3321 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 3.5572 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 0.0304 -3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2164 0.8362 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 3.0305 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4701 4.2487 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 4.1093 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2202 -1.6170 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 1.1901 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2128 -0.3158 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7035 -0.9914 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4827 -2.1853 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6218 0.7479 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,7R,8R,10aS)-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
4.2 InChl
InChI=1S/C20H26O4/c1-13-6-9-20-12-24-18(22)15(20)4-3-5-16(20)19(13,2)8-7-14-10-17(21)23-11-14/h4,10,13,16H,3,5-9,11-12H2,1-2H3/t13-,16+,19-,20-/m1/s1
4.3 InChlKey
JPADNOYXVVHBCB-HCAQKZJRSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@H]3[C@]1(C)CCC4=CC(=O)OC4
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
