3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
1.2053 -3.7736 -2.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5537 2.9310 -3.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 -1.9703 -0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 1.5738 -1.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3198 -2.3089 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 2.2205 -0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2730 -0.4780 1.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0627 0.8991 1.9897 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4654 3.0699 2.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -2.1855 3.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8056 -2.5366 -2.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4103 1.5876 -3.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 -0.3646 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 -1.5593 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 0.3027 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 1.2585 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3324 -2.1331 -1.4936 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1074 1.5694 -2.0368 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0563 -2.1888 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 1.8787 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 -3.6129 -1.8380 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1833 2.9030 -2.7415 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7146 0.1905 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6129 -0.0153 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2588 -3.4723 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4836 2.9089 -2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9680 -0.4608 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8685 0.6313 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 -1.6453 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 1.5726 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 -4.5924 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2116 4.1523 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5617 1.3802 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 -0.9631 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 0.0925 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8283 0.3158 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 1.9171 2.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3175 -1.2657 2.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 1.2737 2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 -0.6266 2.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6681 -2.4590 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4212 1.8459 -2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 -2.9000 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 2.5229 -1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5079 -1.4189 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 0.2560 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 3.6771 2.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 -1.5592 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 0.7618 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 -3.9042 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 2.9502 -3.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 -4.3141 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 -3.4092 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 3.9095 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4569 2.6972 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0212 -5.5922 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 -4.3040 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4467 -4.6722 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1960 5.0478 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2946 4.2737 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 4.1337 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 1.8734 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -1.4907 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6937 1.6954 2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3065 -0.8588 3.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 -3.2466 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2548 3.0592 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3672 -2.0657 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 -3.2629 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 -3.7264 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0699 3.1867 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1952 3.1357 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2578 1.7706 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8275 -2.2707 4.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6543 -0.8919 3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 -1.9723 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 -2.1309 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9576 0.9377 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7932 0.0056 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4169 -0.6535 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 3.0325 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 4.5821 3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9108 3.9969 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 41 1 0 0 0 0
4 18 1 0 0 0 0
4 42 1 0 0 0 0
5 29 1 0 0 0 0
5 66 1 0 0 0 0
6 30 1 0 0 0 0
6 67 1 0 0 0 0
7 35 1 0 0 0 0
7 45 1 0 0 0 0
8 36 1 0 0 0 0
8 46 1 0 0 0 0
9 37 1 0 0 0 0
9 47 1 0 0 0 0
10 38 1 0 0 0 0
10 74 1 0 0 0 0
11 41 2 0 0 0 0
12 42 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
19 25 1 0 0 0 0
19 29 2 0 0 0 0
20 26 1 0 0 0 0
20 30 2 0 0 0 0
21 31 1 0 0 0 0
21 50 1 0 0 0 0
22 32 1 0 0 0 0
22 51 1 0 0 0 0
23 27 2 0 0 0 0
23 33 1 0 0 0 0
24 28 2 0 0 0 0
24 34 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 35 1 0 0 0 0
28 30 1 0 0 0 0
28 36 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 37 2 0 0 0 0
33 62 1 0 0 0 0
34 38 2 0 0 0 0
34 63 1 0 0 0 0
35 39 2 0 0 0 0
36 40 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
39 64 1 0 0 0 0
40 65 1 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
43 68 1 0 0 0 0
43 69 1 0 0 0 0
43 70 1 0 0 0 0
44 71 1 0 0 0 0
44 72 1 0 0 0 0
44 73 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
46 78 1 0 0 0 0
46 79 1 0 0 0 0
46 80 1 0 0 0 0
47 81 1 0 0 0 0
47 82 1 0 0 0 0
47 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4S)-5-[(3S,4S)-4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate
4.2 InChl
InChI=1S/C35H36O12/c1-14-34(46-16(3)36)30-22(12-44-14)32(39)26-20(8-18(38)9-24(26)42-6)28(30)29-21-10-19(41-5)11-25(43-7)27(21)33(40)23-13-45-15(2)35(31(23)29)47-17(4)37/h8-11,14-15,34-35,38-40H,12-13H2,1-7H3/t14-,15-,34+,35+/m0/s1
4.3 InChlKey
GEYHLUSXSLMSRF-GRHZFMAYSA-N
4.4 Canonical SMILES
C[C@H]1[C@H](C2=C(C3=C(C(=CC(=C3)O)OC)C(=C2CO1)O)C4=C5[C@@H]([C@@H](OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)OC(=O)C)OC(=O)C
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
