3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100105 0 1 0 0 0 0 0999 V2000
4.3729 -1.8972 1.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4700 0.7497 1.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1230 0.8591 2.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2998 -0.6599 -2.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6384 0.8901 -2.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1518 -0.7431 2.8879 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8689 2.7795 -2.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1838 -1.3362 -0.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0748 -0.3078 -0.1310 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4498 -0.7147 -0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6124 -0.8887 0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6524 -2.1577 0.2087 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7737 -2.7686 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8921 0.6088 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -3.1517 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 -2.6627 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3252 1.1784 -0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4416 1.1149 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3555 0.2590 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7679 -1.7570 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4066 0.1877 -0.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1725 -1.2590 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3248 -1.3580 -2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9768 -1.5860 1.0822 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8941 1.4534 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 -0.1704 0.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8648 -0.6042 -1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7804 1.8661 1.2655 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5941 -1.1072 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8412 0.6177 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0493 2.7430 0.9761 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7830 -3.0280 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1746 -3.9632 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9757 2.1323 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3806 0.2006 -2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 2.7374 1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8709 3.0703 2.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1853 -1.0244 1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1329 -0.4629 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0564 0.4233 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0582 1.0432 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8401 1.0558 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1993 1.6009 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7891 1.6422 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1482 2.1873 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9432 2.2079 -1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 -0.2682 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 -2.0841 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 -2.8831 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 -3.5134 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1740 -4.1618 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 -3.2251 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3043 2.0273 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 1.2805 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8786 1.8482 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3217 1.2669 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 0.3747 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7157 -1.8141 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6725 -2.7900 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3397 -1.3448 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8992 -1.9461 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9203 -2.2125 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7970 -0.4531 -2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3732 -1.4672 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 -1.5905 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1283 2.4961 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3285 -0.0697 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 -0.3916 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 0.2136 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 -1.5166 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 -0.5594 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5179 -0.7836 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 -2.1643 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5902 0.2751 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1596 0.1492 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7075 3.7052 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -3.5699 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -2.1534 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -3.6801 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6373 -3.8328 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2045 -4.2473 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 -4.8142 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0232 2.3962 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7310 2.5800 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8168 2.1347 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3527 3.5313 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0328 3.2049 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 0.7001 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3928 2.1937 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2464 3.4868 3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6345 3.8207 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0678 0.6576 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2987 -0.6658 -3.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0490 -0.8209 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1086 0.7243 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9476 0.6476 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3741 1.5912 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6220 1.6597 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0433 2.6242 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6011 3.1196 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 38 1 0 0 0 0
2 26 1 0 0 0 0
2 88 1 0 0 0 0
3 28 1 0 0 0 0
3 92 1 0 0 0 0
4 35 1 0 0 0 0
4 93 1 0 0 0 0
5 35 2 0 0 0 0
6 38 2 0 0 0 0
7 46 1 0 0 0 0
7100 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 47 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 17 1 0 0 0 0
14 25 2 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 24 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
17 53 1 0 0 0 0
18 25 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 26 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 22 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
21 35 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 26 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 31 1 0 0 0 0
28 36 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 34 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 34 1 0 0 0 0
31 37 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 94 1 0 0 0 0
40 41 1 0 0 0 0
40 95 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
42 96 1 0 0 0 0
43 45 2 0 0 0 0
43 97 1 0 0 0 0
44 46 2 0 0 0 0
44 98 1 0 0 0 0
45 46 1 0 0 0 0
45 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1
4.3 InChlKey
BZORLJPADUHVJE-QWBBESJSSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
7. 相关靶点
8. 相关疾病
