3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-1.7036 1.3775 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2092 0.4448 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0116 -0.3419 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3154 1.9197 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 0.4013 -0.2207 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5798 0.5819 0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5293 -0.5638 -0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4687 -1.0093 0.0663 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0097 -0.3652 0.3234 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4889 1.0393 -0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9312 -1.9366 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 -2.1119 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 -1.0523 -0.8531 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1496 1.9654 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 0.5728 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 2.1644 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 -0.2854 -2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9535 -1.4279 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 -1.2352 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9650 1.3124 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0888 -0.5061 1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4375 -1.1676 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8643 0.2376 -0.4542 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9938 -0.4549 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9921 -1.2786 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3725 0.8192 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6631 0.9006 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 0.5669 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 -0.5248 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4054 1.0537 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 -2.0816 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 -2.7400 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3993 -2.1400 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 -3.0987 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 -2.0870 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 2.7627 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 2.1012 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 0.2290 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 1.6173 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9489 3.1301 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 2.2277 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0861 0.3119 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 -1.0059 -2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 -1.4524 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7141 -2.4307 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 -0.4927 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2431 -2.2260 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 -1.1751 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2628 2.2891 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 1.3881 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 0.1521 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8678 -1.5312 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0837 -0.2730 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6717 -1.3370 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0406 -1.9051 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8401 0.3257 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5034 2.2529 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4308 -2.0450 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 -1.7418 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8883 1.6646 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7572 -0.2388 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 57 1 0 0 0 0
2 23 1 0 0 0 0
2 61 1 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 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 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23-/m0/s1
4.3 InChlKey
XZTUSOXSLKTKJQ-CIXPXFMPSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)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 |
| 马利筋 |
White Milkweed |
Asclepias albicans |
| 大花紫玉盘 |
Largeflower Uvaria |
Uvaria grandiflora |
| 莲生桂子花 |
Bloodflower Milkweed |
Asclepias curassavica |
7. 相关靶点
8. 相关疾病
