3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
3.6937 -1.2828 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 -1.1447 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 0.2711 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4011 -0.4966 -1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2953 0.0261 1.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2240 -1.5694 -1.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1682 -0.9298 -1.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0572 -0.9752 1.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 1.7436 1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 0.4863 -2.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4333 -3.0543 -2.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 -1.5079 3.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 2.7220 -0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1002 2.3120 -2.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1940 0.0116 0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1150 -1.3816 -0.3253 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0694 -0.4242 -0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9518 -1.2596 0.6914 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9080 0.3547 1.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7918 -0.5069 -1.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8141 -1.5503 -1.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6486 -0.9440 1.4294 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6718 0.0634 0.2005 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5499 -0.2627 -0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6581 -2.9704 -1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4531 -1.8484 2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 0.0531 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1824 -0.3328 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 1.1158 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 -1.2180 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5543 -1.4138 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 0.9233 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 2.4608 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 -2.2990 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1498 -2.6849 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 2.0332 -1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 -3.5552 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 -3.7477 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 3.3235 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8326 4.6650 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 5.4922 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4523 5.4650 2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7671 3.8374 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4091 0.7718 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1869 -2.1324 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3097 0.6201 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0011 -2.3249 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8588 -0.1995 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7292 -1.4792 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 -0.8609 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 0.0978 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 0.7402 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5343 0.7733 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4674 -3.2393 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 -3.6943 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3973 -2.9025 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 -1.7262 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0929 -0.2085 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2968 -2.5200 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9600 -0.8763 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0175 -0.0334 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7101 1.9191 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8852 1.3581 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 2.3799 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0895 2.9492 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2870 -2.1865 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1009 -2.8894 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 -3.9683 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5217 -1.6173 2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 -4.3817 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9801 -4.7272 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7604 2.7888 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 4.9638 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1658 5.8622 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7239 6.3586 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4499 6.0523 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 6.1473 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2478 4.8190 3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 4.2910 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4496 3.5002 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0663 4.5815 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 15 1 0 0 0 0
5 58 1 0 0 0 0
6 16 1 0 0 0 0
6 59 1 0 0 0 0
7 17 1 0 0 0 0
7 60 1 0 0 0 0
8 18 1 0 0 0 0
8 61 1 0 0 0 0
9 19 1 0 0 0 0
9 62 1 0 0 0 0
10 20 1 0 0 0 0
10 63 1 0 0 0 0
11 25 1 0 0 0 0
11 68 1 0 0 0 0
12 26 1 0 0 0 0
12 69 1 0 0 0 0
13 36 1 0 0 0 0
13 43 1 0 0 0 0
14 36 2 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
20 24 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 26 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
30 34 2 0 0 0 0
31 35 2 0 0 0 0
32 36 1 0 0 0 0
33 39 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 37 1 0 0 0 0
34 66 1 0 0 0 0
35 38 1 0 0 0 0
35 67 1 0 0 0 0
37 38 2 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
39 40 2 0 0 0 0
39 72 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate
4.2 InChl
InChI=1S/C29H38O14/c1-12(2)8-9-15-18(27(38)39-3)26(43-29-24(37)22(35)20(33)17(11-31)41-29)14-7-5-4-6-13(14)25(15)42-28-23(36)21(34)19(32)16(10-30)40-28/h4-8,16-17,19-24,28-37H,9-11H2,1-3H3/t16-,17-,19-,20-,21+,22+,23-,24-,28+,29+/m1/s1
4.3 InChlKey
OZDABLANSWPSGY-GIQZDESDSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
