3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
0.9092 -0.0119 -0.8476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 2.1098 -0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 1.7509 2.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 -0.3370 -0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 1.0202 -1.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1662 0.6938 1.2864 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4764 1.1664 -0.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3506 -0.9942 0.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2649 -0.3408 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 -1.4597 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7134 1.7966 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2073 0.0903 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 0.1748 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 0.9766 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 -2.5045 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 -2.0230 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5265 -0.4833 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 2.4888 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 -1.8640 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3745 -2.2499 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6435 -1.8313 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1966 0.1611 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0492 -1.0680 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9203 2.8020 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 1.8751 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 -0.4692 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2586 1.3636 3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 -2.8565 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3624 -2.0841 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5921 -3.3717 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8052 -2.3656 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 -1.2576 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1076 -2.8670 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 -0.5628 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3241 0.1423 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 -0.6515 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9065 3.0098 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 3.2022 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 1.6368 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 -2.5979 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -3.2689 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0832 -1.5626 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 6 1 0 0 0 0
3 27 1 0 0 0 0
4 10 1 0 0 0 0
4 36 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3aS,7aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-7a-methoxy-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
4.2 InChl
InChI=1S/C15H22O5/c1-5-6-10-7-14(18)9-12(13(2,3)17)20-15(14,19-4)8-11(10)16/h5,7,12,17-18H,1,6,8-9H2,2-4H3/t12-,14-,15+/m1/s1
4.3 InChlKey
YSMFIVZRODHGNY-YUELXQCFSA-N
4.4 Canonical SMILES
CC(C)([C@H]1C[C@@]2(C=C(C(=O)C[C@@]2(O1)OC)CC=C)O)O
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
