3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-1.9969 3.6532 0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -0.2641 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0070 1.1872 -1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 -2.7559 -0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4424 -2.1748 -0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3681 0.6649 0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4548 0.4015 1.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 2.5243 0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4250 3.0018 -0.4955 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7538 1.3468 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 0.0330 0.3025 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0136 2.8879 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 2.3556 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3655 -1.1554 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1304 -2.3013 0.4820 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4000 -1.6197 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 -3.4525 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 0.4841 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 0.9249 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -0.6744 -1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3686 0.1938 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 -1.3978 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5699 -0.9629 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8284 -1.6760 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7701 -1.2232 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5805 -0.0010 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 3.5112 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6107 1.4511 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 1.3495 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 0.0837 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8269 2.9354 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 2.1490 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9550 3.8647 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2774 -1.2663 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6615 -1.0329 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 2.1087 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 3.0841 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9135 -4.2657 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 -3.1409 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 -3.8727 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5503 -3.0034 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1141 1.8139 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 -1.0202 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 -2.2969 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9889 -2.5772 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7120 -1.7501 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 16 2 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 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 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[[(2S,3R)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one
4.2 InChl
InChI=1S/C19H20O7/c1-18(22)8-13(24-17(18)21)9-19(2)15(26-19)10-23-12-5-3-11-4-6-16(20)25-14(11)7-12/h3-7,13,15,22H,8-10H2,1-2H3/t13-,15+,18+,19-/m1/s1
4.3 InChlKey
UMYAEKVHXDURJS-OPGCRTJHSA-N
4.4 Canonical SMILES
C[C@@]1(C[C@@H](OC1=O)C[C@@]2([C@@H](O2)COC3=CC4=C(C=C3)C=CC(=O)O4)C)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
