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
0.8844 1.7051 -2.7317 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3688 -0.4416 -1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4670 1.5673 1.6393 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 3.1081 -0.6959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -0.9943 1.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0423 -3.1588 0.6821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2413 1.0677 0.5437 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7475 1.6917 -0.7630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1007 -0.4606 0.4818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2653 1.3598 -1.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7455 -0.8978 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 -0.0701 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 -2.3090 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -1.7320 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 -2.6637 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1956 -1.9976 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2662 -1.7182 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 -0.3031 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4556 -0.0027 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9963 0.6707 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 1.3051 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9704 1.9785 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1871 2.2955 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2802 1.3479 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3779 1.3281 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8626 -0.8685 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 2.0339 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 -3.6754 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -3.0431 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 -1.3932 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 2.5368 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 3.4756 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 -0.6121 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 -1.9312 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1548 -2.4183 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 -0.7658 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6072 0.4339 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 1.5519 2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 2.7501 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1664 3.3137 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 7 1 0 0 0 0
3 31 1 0 0 0 0
4 8 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
4.2 InChl
InChI=1S/C17H17ClO5/c18-13-15(21)16(22)14(20)12-11(19)8-10(23-17(12)13)7-6-9-4-2-1-3-5-9/h1-5,8,13-16,20-22H,6-7H2/t13-,14+,15-,16+/m1/s1
4.3 InChlKey
WCUYELNCMCEJQL-QXSJWSMHSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)Cl
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@H]([C@H]3O)O)O)Cl
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
