3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
3.4360 0.2246 -1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6309 -1.2372 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 -1.9351 -1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 0.3205 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 2.9939 -2.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 4.5330 -0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8549 -0.0013 1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2679 -1.0936 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7691 0.2977 0.6032 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3153 -1.1319 -1.2093 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3921 1.1064 -0.5323 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2697 -1.9493 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6560 2.3791 -0.9090 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4824 -3.3975 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5945 -1.2691 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 3.3749 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 -0.1882 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 -0.1389 1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 0.9958 2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 -1.2273 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8008 1.0422 1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -1.1810 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4983 -0.0462 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 -0.0596 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4534 -0.7447 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4375 -0.7967 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7150 -0.0791 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3856 -0.7914 -2.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6950 -1.9268 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 0.6844 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4106 -1.5547 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4410 1.3335 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6414 2.1668 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0901 -3.4598 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9609 -3.9796 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 -3.8794 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1128 -1.7712 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2497 -1.2441 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4286 -0.2308 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6426 3.6944 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 2.9593 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 0.4165 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0948 -1.2189 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 3.1966 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 5.1471 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8779 1.8512 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8859 -2.1180 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3351 1.9291 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 -2.0600 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4184 0.0051 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5334 0.9765 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 -0.7858 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 -1.7629 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6770 -1.8208 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7520 -0.8704 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4155 -0.0238 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4821 0.9502 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2976 -0.2622 -3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6598 -1.8156 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7221 -0.8328 -3.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 13 1 0 0 0 0
5 44 1 0 0 0 0
6 16 1 0 0 0 0
6 45 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 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 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-[(3aS,5S,6R,6aS)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
4.2 InChl
InChI=1S/C21H32O7/c1-4-5-6-11-24-15-9-7-14(8-10-15)13-25-18-17(16(23)12-22)26-20-19(18)27-21(2,3)28-20/h7-10,16-20,22-23H,4-6,11-13H2,1-3H3/t16-,17+,18-,19+,20+/m1/s1
4.3 InChlKey
KCCMKEJSKZURTI-RMMWZPCPSA-N
4.4 Canonical SMILES
CCCCCOC1=CC=C(C=C1)CO[C@H]2[C@H]3[C@@H](O[C@H]2[C@@H](CO)O)OC(O3)(C)C
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
