3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 79 0 1 0 0 0 0 0999 V2000
0.0595 -1.8760 0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8135 -0.2513 -1.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4040 -1.6575 -1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5358 -2.3311 1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2432 0.0596 1.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 1.0934 -1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 -4.4791 -1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 0.0541 -0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 -5.3050 -0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 2.4184 -1.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0809 -2.2489 -1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8449 -2.0434 2.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 -1.9556 1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7371 2.5777 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 3.7366 -3.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6167 4.1759 2.3432 O 0 5 0 0 0 0 0 0 0 0 0 0
3.6559 4.8180 3.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3682 4.0603 2.3910 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.1704 -1.1079 0.7163 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0947 -2.1948 -0.6069 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4128 -0.4685 0.0958 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1157 -1.4186 -0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0353 0.6801 -0.8398 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4670 -3.6707 -0.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9459 0.2445 -1.8226 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7557 -3.9915 -1.2226 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2921 -1.2891 -0.3193 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8563 -2.9876 -0.8715 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4696 1.4062 -2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 -3.2161 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7839 -2.6775 2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1787 -0.7991 1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9534 2.0538 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 1.0368 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2785 -3.9752 3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9713 -0.1129 2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1242 2.3868 -1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 3.5415 -2.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 1.1840 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7398 1.8913 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5130 2.1855 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 2.8929 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0278 4.5200 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7420 3.0401 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7658 -0.4021 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -2.0266 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9748 -1.2132 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 -2.2211 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6488 1.5072 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 -3.9494 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 -0.5392 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -3.9830 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5659 -1.3683 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1325 -3.0599 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 1.0608 -3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2917 1.8026 -3.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 -3.0879 -2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5332 -4.2129 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3070 -4.2373 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -5.3198 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8710 -2.4097 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 -3.8710 3.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 -4.2414 3.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -4.7661 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 0.1888 3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7196 -0.8047 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4866 0.7549 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7438 1.4980 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7290 3.1598 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7716 2.7698 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5162 0.5419 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 1.7806 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5950 2.2732 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 3.5403 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6619 4.5791 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0877 5.5129 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0208 4.2156 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 21 1 0 0 0 0
5 32 1 0 0 0 0
6 23 1 0 0 0 0
6 33 1 0 0 0 0
7 24 1 0 0 0 0
7 59 1 0 0 0 0
8 27 1 0 0 0 0
8 34 1 0 0 0 0
9 26 1 0 0 0 0
9 60 1 0 0 0 0
10 29 1 0 0 0 0
10 38 1 0 0 0 0
11 30 1 0 0 0 0
11 61 1 0 0 0 0
12 31 2 0 0 0 0
13 32 2 0 0 0 0
14 33 2 0 0 0 0
15 38 2 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
20 27 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 29 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 39 2 0 0 0 0
34 40 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 43 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 44 2 0 0 0 0
41 73 1 0 0 0 0
42 44 1 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
M CHG 2 16 -1 18 1
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C26H33NO17/c1-11(29)37-10-18-21(38-12(2)30)23(39-13(3)31)24(40-14(4)32)26(43-18)44-22-20(34)19(33)17(9-28)42-25(22)41-16-7-5-15(6-8-16)27(35)36/h5-8,17-26,28,33-34H,9-10H2,1-4H3/t17-,18-,19-,20+,21-,22-,23+,24-,25-,26+/m1/s1
4.3 InChlKey
PZFOIXKCWZUCOH-VAMOREDXSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)[N+](=O)[O-])CO)O)O)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)[N+](=O)[O-])CO)O)O)OC(=O)C)OC(=O)C)OC(=O)C
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
