3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-2.1107 -0.4050 -0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1148 1.8021 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1417 2.1626 -0.5701 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6394 2.2505 -1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 -2.6097 -0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6704 0.5185 0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 4.6725 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 -2.2591 0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2421 4.6935 1.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1204 3.7870 -0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8103 0.5761 -2.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4196 -2.6368 1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6387 -2.6526 1.6498 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 0.7086 -1.4910 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8792 1.2059 -0.5282 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8385 0.0746 -0.1581 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4586 3.5983 0.4654 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0763 -1.1756 0.2816 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8665 4.1880 0.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1170 2.7906 -0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8854 3.1289 -0.0415 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4010 2.3718 -1.2804 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9655 -1.5265 -0.7083 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7528 1.7791 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 1.2266 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 -2.6776 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1008 -2.6222 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 -2.8051 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -2.6955 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 -2.4874 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 -2.8226 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 -2.8776 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7060 -1.0929 2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2084 -2.8932 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 -0.2436 3.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 -2.8368 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 -2.7026 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 1.1380 3.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 -0.6512 3.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2449 0.4051 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4342 1.6124 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5135 -0.1527 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 2.9755 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 -1.0395 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 5.0452 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 3.4631 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0592 2.4333 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 3.0441 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 -1.8643 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0036 1.3565 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 2.6571 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 1.5902 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 0.4891 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 1.9096 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 0.7205 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 5.2236 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3577 -2.4189 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 3.9561 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9865 4.3757 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 -0.1495 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3176 -2.8588 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5441 -2.8596 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0944 -3.1695 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 -2.9777 -3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 -0.7307 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4947 -2.9902 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1897 -2.8876 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 1.4386 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1725 1.8679 3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 1.1793 4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 -1.7221 4.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1021 -0.1642 4.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -0.3388 3.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 54 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 16 1 0 0 0 0
6 55 1 0 0 0 0
7 17 1 0 0 0 0
7 56 1 0 0 0 0
8 18 1 0 0 0 0
8 57 1 0 0 0 0
9 19 1 0 0 0 0
9 58 1 0 0 0 0
10 21 1 0 0 0 0
10 59 1 0 0 0 0
11 25 1 0 0 0 0
11 60 1 0 0 0 0
12 29 1 0 0 0 0
12 37 1 0 0 0 0
13 37 2 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 32 2 0 0 0 0
28 61 1 0 0 0 0
29 31 2 0 0 0 0
30 33 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
32 64 1 0 0 0 0
33 35 2 0 0 0 0
33 65 1 0 0 0 0
34 36 2 0 0 0 0
34 66 1 0 0 0 0
35 38 1 0 0 0 0
35 39 1 0 0 0 0
36 37 1 0 0 0 0
36 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C26H34O13/c1-11(2)3-6-13-14(7-4-12-5-8-17(28)39-24(12)13)36-26-23(34)21(32)19(30)16(38-26)10-35-25-22(33)20(31)18(29)15(9-27)37-25/h3-5,7-8,15-16,18-23,25-27,29-34H,6,9-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1
4.3 InChlKey
LCNBLLDTRINYAW-NXEOTYAVSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 百合 |
Bulb of Greenish Lily |
Bulbus Lilii |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
| 北沙参 |
root of Coastal Glehnia |
Radix Glehniae |
7. 相关靶点
8. 相关疾病
