3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
0.2197 2.5691 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9487 -1.2613 1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3275 -0.6583 -1.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 1.5212 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 1.5854 2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 1.9547 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 -0.2111 0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0744 0.2017 -0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9143 0.9539 0.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0071 1.6543 -1.0115 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9215 2.0659 1.2025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2888 2.0954 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 2.5977 2.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 -2.0124 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 -1.9008 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1228 0.7504 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2966 3.3856 3.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2233 1.9565 2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -3.0977 2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5594 -2.5539 -2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6035 2.3494 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1551 1.3900 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7028 2.1769 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3398 -4.3474 1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8001 -2.8568 3.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 -2.3046 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8490 -3.4098 -3.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2447 1.0291 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0251 2.3457 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9972 -5.3560 2.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4577 -3.8656 4.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5522 -2.9115 -3.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4902 -4.0166 -4.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2042 1.6236 -2.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9845 2.9404 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0369 3.2271 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3904 0.9659 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0562 -5.1150 4.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -3.7673 -4.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0741 2.5793 -2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0587 3.0662 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4123 0.8052 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7463 1.8553 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 -0.6140 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8912 0.1125 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 0.6331 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 1.7721 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 2.9124 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2045 3.1495 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 1.4938 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 3.2972 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 -2.4612 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8945 -1.3914 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5914 -1.7787 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0672 -2.5541 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 -0.2790 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 0.7015 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 3.9005 3.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 4.1373 4.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0262 2.7197 4.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 2.7078 3.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0910 1.2486 3.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 1.3833 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 1.7392 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 3.3966 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 -4.5464 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1088 -1.8864 4.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 -1.6371 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 -3.6102 -3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5706 0.2877 -2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9638 2.6371 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6837 -6.3288 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 -3.6777 5.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 -2.7165 -3.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9371 -4.6826 -4.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2735 1.3432 -4.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6615 3.6850 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 4.1740 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1383 0.1398 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7891 -5.9003 4.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3410 -4.2394 -5.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8209 3.0427 -3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3179 3.8833 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9472 -0.1378 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5414 1.7299 2.2111 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 7 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 44 1 0 0 0 0
8 10 1 0 0 0 0
8 45 1 0 0 0 0
9 11 1 0 0 0 0
9 46 1 0 0 0 0
10 12 1 0 0 0 0
10 47 1 0 0 0 0
11 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 51 1 0 0 0 0
14 19 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 20 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 22 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
18 61 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 23 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 36 2 0 0 0 0
23 37 1 0 0 0 0
24 30 1 0 0 0 0
24 66 1 0 0 0 0
25 31 2 0 0 0 0
25 67 1 0 0 0 0
26 32 1 0 0 0 0
26 68 1 0 0 0 0
27 33 2 0 0 0 0
27 69 1 0 0 0 0
28 34 1 0 0 0 0
28 70 1 0 0 0 0
29 35 2 0 0 0 0
29 71 1 0 0 0 0
30 38 2 0 0 0 0
30 72 1 0 0 0 0
31 38 1 0 0 0 0
31 73 1 0 0 0 0
32 39 2 0 0 0 0
32 74 1 0 0 0 0
33 39 1 0 0 0 0
33 75 1 0 0 0 0
34 40 2 0 0 0 0
34 76 1 0 0 0 0
35 40 1 0 0 0 0
35 77 1 0 0 0 0
36 41 1 0 0 0 0
36 78 1 0 0 0 0
37 42 2 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
40 82 1 0 0 0 0
41 43 2 0 0 0 0
41 83 1 0 0 0 0
42 43 1 0 0 0 0
42 84 1 0 0 0 0
43 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
4.2 InChl
InChI=1S/C37H42O6/c1-28(2)42-37-36(41-26-32-21-13-6-14-22-32)35(40-25-31-19-11-5-12-20-31)34(39-24-30-17-9-4-10-18-30)33(43-37)27-38-23-29-15-7-3-8-16-29/h3-22,28,33-37H,23-27H2,1-2H3/t33-,34-,35+,36-,37-/m1/s1
4.3 InChlKey
FASXBSZVQKGFRE-KHKVHWIZSA-N
4.4 Canonical SMILES
CC(C)OC1C(C(C(C(O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
4.5 lsomeric SMILES
CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
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
