3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 83 0 1 0 0 0 0 0999 V2000
-2.8948 -1.0179 -0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2315 1.7114 -0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4627 2.9290 -1.8811 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1343 0.0202 -1.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 -2.7767 0.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8499 -1.4962 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9325 -3.6903 0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 5.2414 -0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4654 4.4453 1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 2.7840 1.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 -0.3333 2.6576 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 -1.3214 2.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 -1.7528 -1.9130 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 -0.7645 -2.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 -2.9222 -2.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7939 0.6912 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2539 0.8334 3.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 -0.5217 -1.4863 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2104 -0.3951 -0.8680 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6673 -1.7311 -0.2818 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5905 -2.3379 0.6177 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7025 3.9124 -0.0314 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7470 2.9946 -1.2517 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5946 3.4856 0.9329 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2244 -2.3316 -0.0683 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2567 3.3515 0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2899 0.8247 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4157 2.4528 -1.0294 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8568 2.4063 -1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9890 -2.2879 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 -1.5568 1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 -1.3029 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2855 -2.5288 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 -2.0341 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 -1.0737 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 -0.7833 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 -0.0520 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6487 -1.0124 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 -2.2846 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7716 0.1984 2.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9417 -0.5289 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8249 0.4431 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5282 0.2025 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8762 -0.1357 2.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4818 0.1959 -3.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8612 -0.1499 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8348 -1.2039 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 0.3650 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9526 -2.4295 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5426 -1.8033 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 3.9183 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 3.4195 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8557 2.5318 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 -3.0305 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1153 4.3434 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2873 0.6758 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9393 1.2350 -2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6381 1.4235 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1137 3.4027 -2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 2.0177 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 1.7668 -2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1294 -0.6463 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6236 -0.8944 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 -4.1836 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 5.4964 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 4.5144 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 1.8904 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7495 -3.1080 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2993 1.0162 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4761 -0.1687 3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5510 -0.0676 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 0.7455 3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4355 0.2749 -3.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8519 1.1737 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0771 -0.1383 -4.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7740 -0.3612 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8692 -1.0853 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8040 0.3747 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 62 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 20 1 0 0 0 0
6 63 1 0 0 0 0
7 21 1 0 0 0 0
7 64 1 0 0 0 0
8 22 1 0 0 0 0
8 65 1 0 0 0 0
9 24 1 0 0 0 0
9 66 1 0 0 0 0
10 26 1 0 0 0 0
10 67 1 0 0 0 0
11 35 1 0 0 0 0
11 40 1 0 0 0 0
12 31 1 0 0 0 0
12 44 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 41 1 0 0 0 0
14 45 1 0 0 0 0
15 39 2 0 0 0 0
16 43 1 0 0 0 0
16 46 1 0 0 0 0
17 40 2 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 35 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 34 2 0 0 0 0
33 68 1 0 0 0 0
34 39 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
37 40 1 0 0 0 0
37 42 2 0 0 0 0
38 41 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 69 1 0 0 0 0
44 70 1 0 0 0 0
44 71 1 0 0 0 0
44 72 1 0 0 0 0
45 73 1 0 0 0 0
45 74 1 0 0 0 0
45 75 1 0 0 0 0
46 76 1 0 0 0 0
46 77 1 0 0 0 0
46 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7,14-trimethoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
4.2 InChl
InChI=1S/C29H32O17/c1-8-16(30)18(32)20(34)28(42-8)41-7-13-17(31)19(33)21(35)29(44-13)43-12-6-10-15-14-9(26(36)46-25(15)23(12)40-4)5-11(38-2)22(39-3)24(14)45-27(10)37/h5-6,8,13,16-21,28-35H,7H2,1-4H3/t8-,13+,16-,17+,18+,19-,20+,21+,28+,29+/m0/s1
4.3 InChlKey
OTHVXIIXNQEQPH-PICHOHMMSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C5C(=C3)C(=O)OC6=C5C(=CC(=C6OC)OC)C(=O)O4)OC)O)O)O)O)O)O
4.5 lsomeric 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)OC3=C(C4=C5C(=C3)C(=O)OC6=C5C(=CC(=C6OC)OC)C(=O)O4)OC)O)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
