3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 99 0 1 0 0 0 0 0999 V2000
5.9960 -0.9916 0.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 -0.7891 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2964 1.1172 0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6780 0.0692 -1.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5841 -0.3187 2.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3496 -1.0394 1.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4214 -2.3344 -0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7787 -0.8128 -3.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 1.0703 -0.2165 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5611 -0.1993 -0.0035 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7109 0.4330 -0.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1994 0.0833 0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7929 -0.9598 -0.1471 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4075 1.0840 -0.2556 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5281 -1.1522 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 1.9704 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0755 1.0629 -0.5064 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2511 2.3203 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 1.4431 0.3828 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9350 -0.1490 -0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6853 1.8495 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -1.2160 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6928 0.1811 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8801 2.0957 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6123 1.8771 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0736 0.2538 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 -0.9911 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 2.4302 1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1641 0.2931 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3511 2.2508 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 0.9158 0.0884 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9648 -0.9400 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4335 -1.6318 -0.0934 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2300 -1.9598 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2438 -2.8846 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1055 -0.0297 0.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2012 -0.0830 1.3259 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2051 -1.1988 1.0353 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4824 -1.0638 -1.3730 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6754 -1.1551 -0.4187 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9297 -0.9009 -2.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3515 -0.6406 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 0.2846 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3461 0.5132 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8533 -1.7387 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 0.5457 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 -0.9030 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 -2.1908 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 1.4676 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 2.8926 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0121 1.7343 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 3.0138 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 2.8746 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7699 2.1157 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 1.2815 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2002 2.7944 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8227 -1.7896 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 -1.8457 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 1.4894 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 3.0854 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9528 2.7267 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6084 2.2721 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6815 1.2814 -2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6748 0.6700 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6956 1.0227 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 -1.8567 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7852 2.6139 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 2.0561 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4810 3.4095 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 -0.6869 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2930 0.8936 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4666 2.9905 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9163 2.6535 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 0.2512 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8271 -0.6019 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4088 -1.6467 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0763 -0.9268 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5687 -2.3666 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5828 -2.7160 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6029 -3.3556 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1169 -2.6384 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6438 -3.6212 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4995 -0.9440 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7166 0.8819 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7770 -2.1794 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8599 -1.9667 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3450 -0.2948 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1172 -1.1704 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5038 0.0225 -2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5282 -1.7510 -3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9733 -1.7527 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9127 -2.1808 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0861 -0.7030 -4.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 34 1 0 0 0 0
3 31 1 0 0 0 0
3 36 1 0 0 0 0
4 36 1 0 0 0 0
4 39 1 0 0 0 0
5 37 1 0 0 0 0
5 88 1 0 0 0 0
6 38 1 0 0 0 0
6 91 1 0 0 0 0
7 40 1 0 0 0 0
7 92 1 0 0 0 0
8 41 1 0 0 0 0
8 93 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 25 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 28 1 0 0 0 0
20 26 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 27 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 32 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 31 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 37 1 0 0 0 0
36 83 1 0 0 0 0
37 38 1 0 0 0 0
37 84 1 0 0 0 0
38 40 1 0 0 0 0
38 85 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 86 1 0 0 0 0
40 87 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1
4.3 InChlKey
WXMARHKAXWRNDM-GAMIEDRGSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)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]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)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 |
| 车前子 |
seed of Asiatic pantain |
Semen Plantaginis |
| 楮实子 |
Broussonetiae Fructus |
- |
| 穿山龙 |
Ningpo Yam Rhizome |
Rhizoma Dioscoreae Nipponicae |
| 蒺藜 |
Puncturevine Caltrop Fruit |
Fructus Tribuli |
| 天冬 |
Cochinchinese Asparagus Root |
Radix Asparagi |
7. 相关靶点
8. 相关疾病
