3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
-3.3428 0.9862 -0.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0695 0.0461 2.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1803 -0.4517 -0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7926 1.5439 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6922 2.6862 1.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6192 2.4650 0.9673 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4385 -0.3048 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9065 -3.0891 -0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3877 1.1362 -1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 -0.1311 0.2396 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0788 -0.6403 -1.0825 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2553 0.0818 -1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8509 -1.2216 0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2887 -0.0067 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 -0.7851 -2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1929 0.2027 -0.2767 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8320 -1.4993 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 0.8049 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 -0.9190 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 -1.7703 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 1.2427 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 -1.4546 1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8327 -1.7176 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 1.4532 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 -0.8002 -2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1634 -1.5622 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4783 -0.0583 1.1785 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9620 -2.5113 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 0.5553 0.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5517 0.1467 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3841 1.7703 0.3729 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7051 1.3691 1.0295 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3240 -0.9453 0.1139 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3423 0.1804 0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9033 -2.0947 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7417 1.9004 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8877 3.3918 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 -1.6691 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 -2.1700 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6237 -1.0085 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 0.4521 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6550 -1.1562 -3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5656 0.1839 -2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5105 -0.8192 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 1.8517 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2051 0.8409 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 0.1424 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 -1.1669 2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9896 -1.7668 -2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8033 -2.7834 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 2.0085 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8362 1.6383 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 1.1920 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2656 -1.4962 3.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5691 -2.7845 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7969 2.2447 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2818 1.4172 -2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9744 1.7850 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4490 -0.8523 -3.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 -1.8237 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 -0.4011 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 -1.7817 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7212 0.7312 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6746 -2.4595 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 -2.4309 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5384 -3.5235 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1811 0.1468 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2608 -0.2167 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4933 -0.3276 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5685 2.2930 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4836 0.9238 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5628 1.1507 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9938 -1.3511 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7421 0.5068 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5145 2.2394 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7733 -2.5400 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1878 -1.7553 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7527 2.6949 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0922 -0.6097 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2946 -3.8079 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6482 3.6691 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9395 3.8518 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2063 3.7500 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 29 1 0 0 0 0
2 27 1 0 0 0 0
2 71 1 0 0 0 0
3 29 1 0 0 0 0
3 33 1 0 0 0 0
4 30 1 0 0 0 0
4 36 1 0 0 0 0
5 31 1 0 0 0 0
5 75 1 0 0 0 0
6 32 1 0 0 0 0
6 78 1 0 0 0 0
7 34 1 0 0 0 0
7 79 1 0 0 0 0
8 35 1 0 0 0 0
8 80 1 0 0 0 0
9 36 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 26 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 30 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
32 34 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 37 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-2-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate
4.2 InChl
InChI=1S/C28H46O9/c1-15(30)35-14-20(31)27(4)10-8-17-16(12-27)6-7-19-26(2,3)21(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29,31-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20+,21-,22-,23+,24-,25+,27+,28+/m1/s1
4.3 InChlKey
ITRHSIFUIWDEGO-CHUAXZJFSA-N
4.4 Canonical SMILES
CC(=O)OCC(C1(CCC2C(=C1)CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)O)C)C)O
4.5 lsomeric SMILES
CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C)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 |
| 希莶 |
Common St Paulswort Equivalent plant: Siegesbeckia |
Siegesbeckia orientalis |
7. 相关靶点
8. 相关疾病
