3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96102 0 1 0 0 0 0 0999 V2000
5.6594 0.4118 1.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4400 0.7988 0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 1.5779 -2.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5597 0.2624 -0.7344 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2974 -1.2764 -0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8703 1.9832 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7412 1.5470 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3577 -1.2554 1.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8280 -3.9633 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2359 0.0728 -0.5177 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2822 0.2213 0.6910 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0857 1.1356 0.4061 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3011 -0.8643 0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2709 0.5332 -0.7865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0169 1.3846 -1.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4453 -0.3278 1.5488 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2307 0.5659 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4409 -0.5699 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 0.2445 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7226 -0.8599 -0.4439 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8760 1.5432 0.1818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2098 1.3190 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6031 -0.2308 0.6746 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0566 2.1168 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8324 1.4212 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 0.7087 -2.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5573 0.2230 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 2.7948 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5417 -0.6062 -1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3538 -0.4577 -0.4902 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1042 -2.2576 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4336 -1.1767 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7527 -1.6346 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5809 0.3327 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5080 -0.4578 0.3344 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7515 -0.9317 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6117 -0.1794 0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5733 0.9733 0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7682 0.5011 1.2363 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3178 -1.8182 0.3655 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3929 -0.7599 0.6375 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8828 -3.0450 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 -0.7720 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 2.1272 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 -1.8814 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -0.4553 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5153 -1.1446 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 1.6286 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 0.3202 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 -1.5847 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0699 -0.6770 -2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 1.1800 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -0.3282 -2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7740 -0.2283 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 2.2596 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 1.8450 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 0.3429 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6766 2.1582 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7817 3.1555 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4913 1.8826 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0656 2.1623 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 1.2868 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 0.5296 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8069 -0.4899 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2057 0.4402 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 2.7373 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 3.4472 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 3.3106 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7644 -1.3648 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 -0.9698 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 -1.4780 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1125 -2.9896 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0829 -2.2576 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3818 -2.6079 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8407 -2.0390 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6810 -0.6375 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3678 -2.1058 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5754 -2.4087 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4315 1.1428 -3.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1030 1.2165 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2670 -0.2519 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8222 0.2026 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4894 -1.5934 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4204 -1.4805 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3082 -0.0809 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1881 -0.5161 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9077 1.4311 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4807 0.3360 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8529 -2.1540 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9241 -0.5053 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 1.5938 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6559 -3.5332 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2997 -2.7739 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0275 1.7088 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8892 -1.5228 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2089 -4.7338 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
2 34 1 0 0 0 0
3 26 1 0 0 0 0
3 79 1 0 0 0 0
4 30 1 0 0 0 0
4 37 1 0 0 0 0
5 37 1 0 0 0 0
5 40 1 0 0 0 0
6 38 1 0 0 0 0
6 91 1 0 0 0 0
7 39 1 0 0 0 0
7 94 1 0 0 0 0
8 41 1 0 0 0 0
8 95 1 0 0 0 0
9 42 1 0 0 0 0
9 96 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 46 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 31 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 32 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
27 30 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 35 1 0 0 0 0
33 77 1 0 0 0 0
33 78 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 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
37 38 1 0 0 0 0
37 86 1 0 0 0 0
38 39 1 0 0 0 0
38 87 1 0 0 0 0
39 41 1 0 0 0 0
39 88 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 89 1 0 0 0 0
41 90 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13S,14R,16R,18R)-14-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)12-25(35)32(18,4)21(20)8-9-31(22,26)3/h16-30,34-38H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21+,22+,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+/m1/s1
4.3 InChlKey
FAQQQQPJMKUJRW-VJUZJMOSSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C)OC1
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
