3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 81 0 1 0 0 0 0 0999 V2000
2.6360 1.3194 -1.3685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 3.1236 -1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 0.4278 1.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 5.2635 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 1.5352 0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1635 -0.8816 -0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 -1.6048 2.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8453 -4.2685 1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3213 -0.1185 1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 -4.2345 -1.4021 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 -2.3453 -1.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -1.2008 -2.8280 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3128 -3.4765 1.5039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 1.8069 0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5917 1.6826 0.9394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2393 3.3057 0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3912 1.9848 -0.3389 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2231 2.8587 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 3.8711 -0.5378 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2882 1.7607 -1.1310 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3113 3.5029 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0405 0.9783 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8199 1.4806 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2661 -0.6255 0.6414 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5980 -1.8680 1.4678 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3174 0.8848 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 -3.0879 0.5733 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4407 -1.9123 -1.1749 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6936 -3.2362 -0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5563 1.5613 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2442 -2.0039 -2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6857 1.4943 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5396 2.2366 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8496 2.1301 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 2.8725 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8584 2.8191 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 -1.8785 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 -2.3022 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 -1.9170 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 -3.0681 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5478 -2.3147 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9803 -3.4661 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 -3.0895 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3057 3.7616 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7425 2.5551 2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 3.5602 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5760 1.1201 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6810 3.7246 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 4.0925 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0999 0.9657 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0808 -0.0574 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0387 0.7364 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4936 2.3088 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1804 1.1811 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 5.4615 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1601 -0.4856 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 -2.0671 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 -3.0279 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 -1.6284 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -3.5854 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9987 -2.4106 2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1152 -1.0364 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 -2.7705 -2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9754 -5.0246 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 -3.9371 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6902 0.9629 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 2.2808 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7488 2.0888 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7118 3.4062 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7647 3.3134 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7175 -1.3122 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 -3.3811 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5647 -2.0162 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7655 -4.0683 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9527 -4.0041 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 55 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 61 1 0 0 0 0
8 27 1 0 0 0 0
8 64 1 0 0 0 0
9 26 2 0 0 0 0
10 29 1 0 0 0 0
10 65 1 0 0 0 0
11 31 1 0 0 0 0
11 37 1 0 0 0 0
12 37 2 0 0 0 0
13 43 1 0 0 0 0
13 75 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 34 1 0 0 0 0
32 66 1 0 0 0 0
33 35 2 0 0 0 0
33 67 1 0 0 0 0
34 36 2 0 0 0 0
34 68 1 0 0 0 0
35 36 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 71 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
41 43 2 0 0 0 0
41 73 1 0 0 0 0
42 43 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
4.2 InChl
InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)15-5-3-2-4-6-15)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)16-7-9-17(31)10-8-16/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
4.3 InChlKey
HMSMTLNPCAHHGP-HRCYFWENSA-N
4.4 Canonical SMILES
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O
4.5 lsomeric SMILES
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O
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
