3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
8.1272 1.3646 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2750 -0.9751 -0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3637 -0.2205 0.9873 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4667 0.2575 -0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0329 0.0572 -0.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7730 -0.7632 0.1326 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8712 -0.2386 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 -0.2854 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 -0.2939 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -0.7369 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 0.4790 0.8957 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8487 -0.9545 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7631 -1.6383 -0.6233 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6170 0.9770 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0928 -2.4793 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 -0.4114 2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 -0.5625 2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1780 0.5332 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3904 -1.4157 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1446 1.0241 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7052 1.4267 -0.2274 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2023 -1.3283 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5900 -1.4443 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6532 0.1371 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0648 0.4676 0.2741 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3192 2.0076 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1514 -0.3018 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2819 2.6581 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3744 2.7571 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5701 -0.0973 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 0.8471 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 1.3431 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9848 0.2933 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1685 0.7549 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 -0.7637 -2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 0.2992 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 -1.3205 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 -0.0214 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -1.6847 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3017 1.5051 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5423 -0.2345 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 -1.9581 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5888 -2.6986 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2748 0.6540 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2420 1.9998 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 -2.9600 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3417 -3.0323 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 -2.6418 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5887 -1.4050 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 0.0415 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 -0.8999 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6112 -0.4710 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 0.9186 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -1.6306 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8305 -2.1267 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1737 -1.6495 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4896 1.7361 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5573 0.0553 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4334 2.4679 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8789 -1.9612 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3300 -1.6508 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 -1.8100 -2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 -0.3923 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -2.0383 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5959 0.4320 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9420 0.7619 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3828 0.4450 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1016 0.0997 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3254 2.1631 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9477 -1.3763 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1087 -0.0488 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5395 3.7209 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2884 2.5972 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0043 2.2026 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3388 2.2727 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3553 2.8140 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7220 3.7854 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6301 -0.2867 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2540 -0.7883 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9282 0.9169 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 67 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 68 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 69 1 0 0 0 0
27 30 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
YSKVBPGQYRAUQO-XCFYOIDPSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
4.5 lsomeric SMILES
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
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 |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 菊花 |
Chrysanthemum Flower |
Flos Chrysanthemi |
| 天花粉 |
Trichosanthes root, Skegourd root |
Radix Trichosanthis |
7. 相关靶点
8. 相关疾病
