3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 1 0 0 0 0 0999 V2000
-0.0871 -0.5874 -1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1622 0.4454 1.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 2.8445 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 1.7756 -0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 0.2177 0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 -1.8609 -0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1024 -2.0069 0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7272 0.7049 -1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1087 1.5543 -0.0796 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1785 0.5066 -0.5768 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9530 -0.4750 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 0.7644 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 1.6701 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 0.0427 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1770 -0.4383 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3381 -0.7721 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 -0.7978 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5947 1.0685 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2451 -1.2693 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1720 -1.3931 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 0.1174 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3834 -1.0754 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4212 -1.0358 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7462 1.1897 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 -1.4227 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0678 -0.0570 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1929 1.9352 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2913 2.4791 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8153 -1.5476 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 0.1187 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0890 -1.1404 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 1.9967 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 2.7675 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 2.0828 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 -2.3277 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2885 -0.8271 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7589 -1.5903 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 33 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12R,13S)-1,13-dihydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,17-tetraen-16-one
4.2 InChl
InChI=1S/C16H14O7/c17-8-1-2-15(18)13(3-8)20-6-16(19)9-4-11-12(22-7-21-11)5-10(9)23-14(15)16/h3-5,14,18-19H,1-2,6-7H2/t14-,15+,16+/m0/s1
4.3 InChlKey
UQXCWJTUYMGOHA-ARFHVFGLSA-N
4.4 Canonical SMILES
C1CC2(C3C(COC2=CC1=O)(C4=CC5=C(C=C4O3)OCO5)O)O
4.5 lsomeric SMILES
C1C[C@@]2([C@H]3[C@@](COC2=CC1=O)(C4=CC5=C(C=C4O3)OCO5)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
