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
-3.4196 -0.9419 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1267 -0.5400 0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8902 0.3238 1.1738 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 0.9292 -0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1171 -0.4489 0.2326 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9188 0.7831 0.4773 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5353 -0.6412 -0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4508 0.4663 0.3080 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2051 -0.7337 0.4571 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9464 0.3190 -0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9883 -1.4225 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3774 2.0011 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 1.3763 -0.2534 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8577 1.8904 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4131 -1.1236 0.2216 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0748 -2.0446 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 0.2751 -0.1319 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5220 1.1983 -1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 -2.2101 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8597 1.3257 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9002 -1.3645 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0770 0.5892 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1832 0.3107 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5142 2.7602 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3536 1.0923 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7729 -0.3440 0.6609 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2315 -0.8004 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3442 0.2070 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8270 -0.9273 0.1899 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5323 -2.3051 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1993 -0.5101 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9033 1.1085 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5156 -0.5431 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4506 0.2915 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 -1.0966 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0878 -1.5483 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8419 -2.4172 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 1.8989 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 3.0044 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9177 1.4872 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9633 2.2231 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4240 2.6050 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2952 -1.2280 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4756 -2.8014 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 -2.2500 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 1.1603 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1441 0.4761 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9140 2.2010 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 -3.2004 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 -2.1937 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 1.2568 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 2.3556 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1863 -2.3727 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1073 -1.3468 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0908 0.4115 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4151 -0.0402 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 1.6311 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6424 0.1801 -2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 1.2842 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7545 3.4906 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 3.0841 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5830 2.8122 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6254 1.3536 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9363 1.7777 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7154 -0.5150 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6291 1.1298 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0336 -0.5874 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7873 -1.7505 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7671 1.1601 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7306 0.0530 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9190 -0.8468 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3703 -1.4535 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4576 -2.4865 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9841 -2.3984 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9502 -3.0974 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 26 1 0 0 0 0
2 72 1 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
3 66 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 24 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 19 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 23 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 25 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
4.2 InChl
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
4.3 InChlKey
XYNPYHXGMWJBLV-MFRNJXNGSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1
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[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
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 |
| 白毛藤 |
Herba Solani Lyrati |
- |
| 豨莶草 |
Siegesbeckiae Herba |
- |
7. 相关靶点
8. 相关疾病
