3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-8.1337 0.6761 -0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 0.0046 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7027 -1.0873 -0.5212 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0685 -1.0403 0.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7206 0.3527 -0.0949 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5134 -0.3654 -0.8551 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3541 1.3685 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 -2.3661 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 0.4893 0.5461 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7587 1.5203 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5558 -1.9098 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9910 -2.1575 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 0.2825 -0.4431 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5697 -0.0711 1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0040 -0.7314 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3577 -2.0861 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8153 1.7873 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 0.5740 2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9710 -0.2188 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6947 1.8088 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3165 1.8537 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2704 -0.6576 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9900 0.6348 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3512 0.4182 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0050 0.1598 0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3466 0.9397 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1484 -1.3609 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1663 2.4528 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4778 0.4480 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7151 -1.7189 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 -0.9159 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 -1.1864 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 0.4121 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 -0.0969 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2281 2.2116 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 1.4921 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 -3.1273 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 -2.8028 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 1.6182 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1753 2.4678 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8750 -2.3316 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 -2.2736 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5477 -3.1377 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1083 -2.0891 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0830 -0.0111 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 -0.9986 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 0.7569 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3343 -0.0189 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2533 -2.2982 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9901 -2.8834 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3558 2.6762 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6365 1.8575 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -0.2460 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6388 1.5117 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0953 0.5301 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 -1.3076 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6962 -0.0086 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 2.3083 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 2.1611 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 2.1817 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5619 1.9253 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7182 2.7406 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8353 -1.5434 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2959 1.4872 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0155 0.0092 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3188 0.5516 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6753 0.7963 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7554 -1.8299 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 -1.8310 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0597 2.9836 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0139 2.7310 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3164 2.8182 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2333 0.5759 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7068 -0.6071 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3965 1.0124 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7667 -1.4326 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6563 -2.8009 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1504 -1.2292 2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 24 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 23 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 23 1 0 0 0 0
22 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C29H48O/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/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
RUVUHIUYGJBLGI-XJZKHKOHSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)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]3[C@H]2CCC4=CC(=O)CC[C@]34C)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 |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
| 半夏 |
tuber of Pinellia |
Rhizoma Pinelliae |
| 半枝莲 |
all - grass of Barbed Skullcap |
Herba Scutellariae barbatae |
| 苍耳子 |
fruit of Siberian Cockleblur |
Fructus Xanthii sibirici |
| 椿皮 |
Ailanthus bark, Tree of heaven bark |
Cortex Tooe Sinensis |
| 凤眼草 |
Ailanthi Altissimae Fructus |
- |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
| 菊花 |
Chrysanthemum Flower |
Flos Chrysanthemi |
| 麻黄 |
Ephedra |
Herba Ephedrae |
| 棉花根 |
Levant Cotton Root |
Gossypium herbaceum |
7. 相关靶点
8. 相关疾病
