3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 1 0 0 0 0 0999 V2000
3.4308 1.0524 -0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9634 -0.0507 1.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 3.2624 0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0575 -0.0188 0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 -0.9044 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0391 0.4215 0.2684 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4640 0.5531 -0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0512 -0.6975 0.5084 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3185 -0.6312 0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8175 -0.5485 -0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2802 0.8284 0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0060 1.4714 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 -2.0527 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6404 -2.0069 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 -1.2776 -0.1698 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3798 0.8462 0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0879 1.9018 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 -0.0947 -0.1517 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5528 2.0121 -0.3292 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7301 -1.1028 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6665 -1.6518 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 0.9912 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9194 -0.7501 -1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1690 -1.5147 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -2.5524 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3022 -0.1819 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6870 -0.1301 0.6222 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3497 0.9266 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8583 1.0528 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9688 1.0088 0.1949 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9207 -0.1623 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 0.4417 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4314 0.5099 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0080 -0.9941 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 -0.5104 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 1.2113 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 1.6591 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 2.4315 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 -1.9963 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 -3.0216 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7076 -2.2856 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 -2.7864 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0940 -1.5218 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 0.9070 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0058 2.0658 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 2.7232 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6302 2.0463 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1363 -2.0920 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2448 -1.0515 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 -0.3540 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4868 -1.6220 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 -2.6474 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2562 1.9513 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0857 1.0185 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2925 -0.0527 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6178 -1.7624 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 -0.6154 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4121 -1.7384 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7055 -2.2731 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 -2.3998 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 -3.3416 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 -2.9154 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7947 -0.1037 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -1.1502 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6351 -0.0048 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1256 0.7728 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8719 1.8869 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0164 3.2324 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 1.0143 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2922 1.9892 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5563 1.9327 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5421 -0.7319 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7061 -0.1994 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4087 -0.0485 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4028 -1.1265 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 29 1 0 0 0 0
3 19 1 0 0 0 0
3 68 1 0 0 0 0
4 27 1 0 0 0 0
4 72 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 26 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 27 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
30 71 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
4.2 InChl
InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1
4.3 InChlKey
PZNPHSFXILSZTM-UNARIRTPSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1
4.5 lsomeric SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1
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 |
| 鞭叶铁线蕨 |
Walking Maidenhair |
Adiantum caudatum |
| 大车前 |
Rippleseed Plantain |
Plantago major |
| 蒙古山萝卜 |
Narrowleaf Scabious |
Scabiosa comosa |
| 沙枣 |
Russianolive |
Elaeagnus angustifolia |
| 棠梨 |
Birchleaf Pear |
Pyrus betulaefolia |
| 狭叶龙舌兰 |
Shortleaf Agave |
Agave cantala |
| 向日葵茎髓 |
Sunflower Stem Pith |
Helianthus annuus |
| 向日葵叶 |
Sunflower Leaf |
Helianthus annuus |
7. 相关靶点
8. 相关疾病
