3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95101 0 1 0 0 0 0 0999 V2000
4.3220 -1.3522 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2774 -0.5639 -1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3567 -0.4055 -1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8931 4.0440 -0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 -2.1315 0.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 -1.2387 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3682 -4.1144 -1.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6529 -4.8003 1.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4698 1.4843 0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3882 0.6642 -0.4083 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0316 0.9382 0.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7542 0.9437 -0.3577 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3448 2.4557 -0.1053 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8090 2.8191 0.3462 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4098 -0.5156 -0.7257 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9447 -0.7545 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 2.9697 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 3.3667 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0582 0.8218 0.4390 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7947 1.8989 -0.4524 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0640 0.0645 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 0.4037 -0.2275 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5503 -0.5976 0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4750 1.2372 1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1337 4.2978 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2700 2.2588 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 2.6429 1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5998 4.6732 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0364 1.9490 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 3.7271 -0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4180 -1.1927 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9974 -2.5477 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7206 -1.8478 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6703 -2.4927 -0.5759 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1455 -1.2853 -0.2339 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0216 -2.1161 -1.1714 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0011 -1.7370 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7915 -3.1919 -0.4051 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0232 -3.0228 1.3793 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8679 -3.9742 0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0109 -3.7779 2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 0.9612 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 0.6835 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 1.4958 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 2.6360 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5569 -0.6760 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 -1.2213 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4622 -1.4125 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 3.1872 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 3.6012 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 3.3692 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 4.4031 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8618 0.8470 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6307 2.0884 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 0.1668 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 -0.9955 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 0.1797 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1875 1.9054 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 1.4290 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 0.2084 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 4.4821 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 4.9836 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 1.6426 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5663 2.0311 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6778 1.6500 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 3.3698 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 2.7947 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 4.6941 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 5.6996 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2668 2.0108 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6142 2.9126 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 1.8089 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4446 3.8756 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8301 -1.3220 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2464 -0.5141 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7032 -2.8949 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1853 -3.2854 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2224 -1.7135 -2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8502 -2.4893 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8874 -3.5177 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7722 -0.6766 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0435 4.9760 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 -2.5792 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6732 -2.1927 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5020 -1.7703 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8695 -0.6840 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6260 -2.7508 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6602 -2.4377 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2248 -4.6352 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4280 -0.5585 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 -3.0731 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5018 -4.4547 2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3251 -4.3590 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9303 -3.6029 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2208 -4.2223 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
2 33 1 0 0 0 0
3 22 1 0 0 0 0
3 35 1 0 0 0 0
4 30 1 0 0 0 0
4 82 1 0 0 0 0
5 35 1 0 0 0 0
5 39 1 0 0 0 0
6 36 1 0 0 0 0
6 90 1 0 0 0 0
7 38 1 0 0 0 0
7 94 1 0 0 0 0
8 40 1 0 0 0 0
8 95 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 45 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 23 1 0 0 0 0
19 29 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 31 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 28 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 34 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 34 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 37 1 0 0 0 0
34 80 1 0 0 0 0
35 36 1 0 0 0 0
35 81 1 0 0 0 0
36 38 1 0 0 0 0
36 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
38 40 1 0 0 0 0
38 87 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 88 1 0 0 0 0
40 89 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C33H54O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-30,34-37H,6-15H2,1-5H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+,28-,29+,30-,31+,32-,33+/m0/s1
4.3 InChlKey
UJJOTHZQHRLIPY-JJBBQBTFSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1
4.5 lsomeric 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]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)C)C)OC1
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
