3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-2.0601 -0.6653 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4266 0.6156 -1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 -2.0806 -0.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 2.4605 0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 1.5255 0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 -3.2642 1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5950 0.9082 -0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7235 2.0013 -0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6927 -1.8529 -2.7257 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2080 3.5114 -0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3812 0.9247 -1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2208 -5.3384 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6672 0.0419 -1.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0969 -1.4515 -0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 0.2383 -0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1867 -1.2024 -0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4712 1.1912 -0.1997 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1502 -1.5884 0.5045 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4587 0.6613 0.8157 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5798 -2.9809 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3007 1.2128 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9971 0.9417 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 0.6415 2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4316 1.5080 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 -2.3191 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 0.3278 1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2074 3.5390 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6297 1.1677 0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5859 1.1828 3.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 0.9329 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 0.5984 3.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 0.8739 3.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9751 0.8675 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1483 1.8099 -2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1145 -3.2540 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0127 -4.4874 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 4.7952 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0925 1.6234 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 -0.1657 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 -4.6471 2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3332 1.3460 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3391 -0.4431 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4564 0.3127 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4324 -0.8955 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7421 -1.1245 -1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2890 0.2700 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7122 -1.2862 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 1.2955 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 -1.5790 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9137 0.6730 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 -3.0111 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 -3.7344 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4349 -0.7454 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1426 0.5519 2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 2.2417 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 1.4178 3.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 0.3541 4.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 0.8508 4.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4539 2.2562 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9547 2.5228 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5841 0.8933 -2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8157 -2.8003 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6394 -3.4439 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7387 -4.2043 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 4.7655 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 5.6563 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 4.9059 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0093 2.4295 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2459 -0.7766 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 -3.8668 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 -5.6213 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5566 -4.5991 3.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1996 1.9387 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4290 -1.2509 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3056 -0.1891 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3262 -1.8599 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5636 -1.5131 -2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
8 24 2 0 0 0 0
9 25 2 0 0 0 0
10 27 2 0 0 0 0
11 30 2 0 0 0 0
12 36 2 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 44 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 29 2 0 0 0 0
22 23 2 0 0 0 0
22 30 1 0 0 0 0
23 26 1 0 0 0 0
23 31 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 37 1 0 0 0 0
28 33 1 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 38 2 0 0 0 0
33 39 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 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 40 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 41 1 0 0 0 0
38 68 1 0 0 0 0
39 42 2 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 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
44 45 1 0 0 0 0
45 75 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S)-3-(4-acetyloxyphenyl)-1-oxo-3,4-dihydroisochromen-8-yl]oxy]oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C31H32O14/c1-15(32)38-14-25-27(40-17(3)34)28(41-18(4)35)29(42-19(5)36)31(45-25)44-23-8-6-7-21-13-24(43-30(37)26(21)23)20-9-11-22(12-10-20)39-16(2)33/h6-12,24-25,27-29,31H,13-14H2,1-5H3/t24-,25+,27+,28-,29+,31+/m0/s1
4.3 InChlKey
AVJCERHUOKLBBK-JFSLVGESSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC=CC3=C2C(=O)OC(C3)C4=CC=C(C=C4)OC(=O)C)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)OC2=CC=CC3=C2C(=O)O[C@@H](C3)C4=CC=C(C=C4)OC(=O)C)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
