3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
-1.6366 -1.5935 -1.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0142 1.8583 0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0949 0.9272 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -0.6051 1.9552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6975 -3.6828 -1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 3.6299 -0.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2562 -0.4993 0.2255 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7541 0.6453 0.3389 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2430 -0.2755 -0.9258 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4084 -1.8048 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7718 0.4146 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 0.5346 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 -0.6741 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 0.9023 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1977 -0.0608 0.6824 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6786 -2.4963 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 -0.7201 1.0989 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2562 -0.4879 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 0.0790 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0492 1.9964 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2005 -0.6884 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0759 2.6010 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8066 0.1715 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 -2.4693 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -1.7772 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3280 0.2515 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 1.3433 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 0.5429 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 1.5864 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 -1.0356 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7967 -0.9286 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 -1.6946 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 -0.6893 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0027 0.1165 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 2.4507 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 -1.3091 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 1.1512 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 -1.3330 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 17 1 0 0 0 0
4 38 1 0 0 0 0
5 16 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 2 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,7aR)-7a-[(3aS,6S,7aS)-6-hydroxy-2-oxo-3,6,7,7a-tetrahydro-1-benzofuran-3a-yl]-6-hydroxy-6,7-dihydro-1-benzofuran-2-one
4.2 InChl
InChI=1S/C16H16O6/c17-10-3-4-15(8-14(20)21-12(15)6-10)16-7-11(18)2-1-9(16)5-13(19)22-16/h1-5,10-12,17-18H,6-8H2/t10-,11-,12+,15-,16-/m1/s1
4.3 InChlKey
MNYIUJSJKZPDLL-ZTJZGAFRSA-N
4.4 Canonical SMILES
C1C(C=CC2(C1OC(=O)C2)C34CC(C=CC3=CC(=O)O4)O)O
4.5 lsomeric SMILES
C1[C@@H](C=C[C@@]2([C@H]1OC(=O)C2)[C@@]34C[C@@H](C=CC3=CC(=O)O4)O)O
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
