3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-2.3242 2.4812 -0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 1.5128 0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2218 0.7725 -1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5025 -0.6588 -0.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 -0.5993 2.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 2.0893 2.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6343 1.9863 1.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8447 -0.6142 1.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2853 -1.2309 -1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9693 -0.7885 -2.9143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 -3.2683 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1971 -0.1425 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 -4.3424 0.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6582 -3.9549 1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6637 3.0065 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 0.4927 -0.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6932 0.0571 1.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3319 1.2619 1.9201 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1238 2.1219 0.9337 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8004 1.3625 -0.9180 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5576 1.7313 -0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1993 1.0294 0.8623 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4157 0.2131 0.4233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2703 2.4583 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0798 -0.6879 -0.7629 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3649 0.0942 -1.8642 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0193 1.9134 -2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 -1.1979 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 -2.5131 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 -0.4182 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1016 -0.9569 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 -3.0544 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1883 -2.2705 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5089 -2.8126 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4446 -0.6534 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6560 -1.8978 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7137 -4.0319 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5516 0.3073 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6001 0.0077 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5485 1.5143 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6456 0.9152 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5940 2.4218 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6425 2.1222 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5973 4.2215 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 1.0913 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 -0.6672 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9660 0.9161 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 3.0683 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6345 0.7703 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2469 2.4730 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4833 0.3661 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2622 0.8693 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 3.2391 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8378 2.9204 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4663 -1.5379 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0483 0.8272 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1837 2.5373 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 1.1123 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6627 2.5546 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 -0.8677 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 2.7985 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2471 2.5991 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1094 -1.2035 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8427 -0.4917 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9069 -0.2572 -3.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8056 0.6007 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6406 -2.2714 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 -4.6051 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 -4.5819 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9206 -3.3751 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 -4.7515 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6180 -0.9257 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7393 1.7612 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4594 0.6767 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5291 3.3397 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4882 4.8054 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7283 4.8231 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6343 4.0342 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 16 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 60 1 0 0 0 0
6 18 1 0 0 0 0
6 61 1 0 0 0 0
7 22 1 0 0 0 0
7 62 1 0 0 0 0
8 23 1 0 0 0 0
8 63 1 0 0 0 0
9 25 1 0 0 0 0
9 64 1 0 0 0 0
10 26 1 0 0 0 0
10 65 1 0 0 0 0
11 29 1 0 0 0 0
11 37 1 0 0 0 0
12 31 1 0 0 0 0
12 35 1 0 0 0 0
13 32 1 0 0 0 0
13 68 1 0 0 0 0
14 34 2 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 27 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
35 38 1 0 0 0 0
36 67 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 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 72 1 0 0 0 0
40 42 2 0 0 0 0
40 73 1 0 0 0 0
41 43 2 0 0 0 0
41 74 1 0 0 0 0
42 43 1 0 0 0 0
42 75 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C29H34O15/c1-11-26(23(34)25(36)29(41-11)40-10-18-20(31)22(33)24(35)28(37)44-18)43-17-9-16-19(21(32)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20,22-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20+,22-,23-,24+,25+,26-,28+,29+/m0/s1
4.3 InChlKey
GIIKMOMXGREIBG-HHMOEOELSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC
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
