3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
110114 0 1 0 0 0 0 0999 V2000
1.3506 -3.2885 1.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 -1.9454 -0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2762 -1.1610 0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 -1.2988 -1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 1.2101 -0.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0132 0.8579 -0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7409 1.5128 -1.7443 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9062 1.4671 0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 0.1985 2.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4394 0.3843 3.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7674 2.3230 -1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 -3.0105 0.5948 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7672 -3.3480 -0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6487 -3.8873 -0.1018 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8803 -1.4899 0.5757 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3482 -1.6990 -1.7349 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8723 -3.6216 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 -3.5820 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 -4.0007 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -0.7060 1.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3624 -3.0521 -2.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 0.0547 1.4513 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9840 0.5684 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -0.6485 -2.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2774 1.0385 0.7022 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8524 -0.0455 -0.8632 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2181 1.0953 -1.6881 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6580 -3.6376 1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 0.7603 -1.9702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4482 -3.4940 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3964 2.4032 1.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3369 0.1608 -0.5831 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1512 -1.3819 3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1792 3.3851 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 3.4645 -0.8803 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4402 2.0483 -1.4891 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9633 1.3662 -3.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5930 1.4860 0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0542 2.2992 2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8900 -1.0587 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3888 4.4310 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5742 1.8127 1.3051 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6589 2.0718 -2.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8911 3.1409 1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 0.7311 2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9060 1.9167 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2195 1.8328 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3822 2.3357 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -4.9692 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 -1.0845 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 -4.6678 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 -3.0941 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3108 -2.5821 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 -4.3132 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 -4.0264 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 -5.0273 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1183 -0.5026 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4356 -3.2650 -2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1774 -3.1331 -3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8633 -0.2222 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 1.2147 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8932 1.1411 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9731 -0.6416 -3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 -0.8859 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2670 0.5836 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3113 -0.1497 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2368 2.0321 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7099 -3.4354 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 -4.7296 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -3.3960 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3008 1.4885 -2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9387 -2.9110 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 -4.5407 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4707 -3.1015 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3957 2.8353 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9060 0.1896 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1573 -1.5402 3.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5768 -2.3081 3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6599 -0.7088 3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1741 4.3806 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2298 3.0724 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5582 3.8829 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1002 0.4548 -3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 2.0857 -3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 1.7990 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5164 2.3170 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0371 1.8208 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 1.7204 3.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1917 3.2927 3.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 -1.3230 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9293 -0.9215 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 -1.9396 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 1.7722 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9245 4.5881 -2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4082 4.0648 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4593 5.4108 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 1.9291 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 1.0492 -3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 2.5926 -3.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 2.5349 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6644 0.8433 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 3.1155 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 3.3739 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 3.9614 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1421 2.4358 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3953 0.7875 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 -0.4915 3.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2354 3.3819 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4889 1.7475 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3175 2.2637 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 25 1 0 0 0 0
5 36 1 0 0 0 0
6 29 1 0 0 0 0
6 93 1 0 0 0 0
7 36 1 0 0 0 0
7101 1 0 0 0 0
8 38 1 0 0 0 0
8 46 1 0 0 0 0
9 45 1 0 0 0 0
9107 1 0 0 0 0
10 45 2 0 0 0 0
11 46 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 49 1 0 0 0 0
15 20 1 0 0 0 0
15 50 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 29 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 31 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 32 1 0 0 0 0
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 37 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 34 1 0 0 0 0
31 39 1 0 0 0 0
31 75 1 0 0 0 0
32 38 1 0 0 0 0
32 40 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 35 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 36 1 0 0 0 0
35 41 1 0 0 0 0
35 82 1 0 0 0 0
36 43 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 42 1 0 0 0 0
38 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
41 94 1 0 0 0 0
41 95 1 0 0 0 0
41 96 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
42 97 1 0 0 0 0
43 98 1 0 0 0 0
43 99 1 0 0 0 0
43100 1 0 0 0 0
44102 1 0 0 0 0
44103 1 0 0 0 0
44104 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47105 1 0 0 0 0
47106 1 0 0 0 0
48108 1 0 0 0 0
48109 1 0 0 0 0
48110 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid
4.2 InChl
InChI=1S/C37H62O11/c1-11-28(39)44-30(24(7)33(40)41)23(6)31-22(5)25(38)18-37(47-31)15-14-34(8,48-37)27-12-13-35(9,45-27)32-20(3)17-26(43-32)29-19(2)16-21(4)36(10,42)46-29/h19-27,29-32,38,42H,11-18H2,1-10H3,(H,40,41)/t19-,20-,21+,22+,23-,24+,25-,26+,27+,29-,30+,31-,32+,34-,35-,36-,37+/m0/s1
4.3 InChlKey
LPRAEKVSUWNMQU-VKWLHHLVSA-N
4.4 Canonical SMILES
CCC(=O)O[C@H]([C@H](C)[C@@H]1[C@@H]([C@H](C[C@@]2(O1)CC[C@@](O2)(C)[C@H]3CC[C@@](O3)(C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(C)O)C)C)C)O)C)[C@@H](C)C(=O)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
