3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-2.8231 2.4617 1.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3219 -0.8281 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3797 -0.0696 0.1136 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5849 1.0934 0.4196 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9768 0.9117 -0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6015 -0.4233 0.3088 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6529 0.4734 0.8081 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2103 -1.3324 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 -0.6961 -0.3656 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2196 2.3372 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 -1.6269 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 1.9717 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9147 2.0957 0.1146 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9604 -0.2343 0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6256 -0.3067 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8575 0.5817 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7540 -1.7706 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3523 1.8063 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 -1.2107 -1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 0.4206 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2252 -1.9548 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 0.4494 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9809 -0.6313 0.1749 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8529 -1.7233 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5100 -0.2105 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1061 -0.2328 -0.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4521 -1.0223 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2155 1.2053 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3027 -2.4694 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6093 -0.3481 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7237 1.2829 -2.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 1.1307 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8800 0.8620 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7835 -0.2786 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4984 0.4220 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2662 -1.2145 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3778 -2.2300 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 3.2224 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 2.5610 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 -1.9687 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0280 -2.4737 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 2.1778 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 2.5820 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5942 2.9621 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -0.1530 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 -0.4770 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 0.5430 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2515 -1.1869 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7071 -1.4971 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 -2.7425 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0129 2.6700 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -1.2986 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 -0.5422 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3971 -2.2085 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8730 1.3671 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4582 0.1542 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3176 -2.3993 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6927 -2.6756 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2030 1.5050 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 0.4530 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0200 -0.2743 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 -2.2689 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -1.8849 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 -2.2201 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 3.2565 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4795 -1.2138 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1969 0.3517 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3974 -0.7765 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2958 -1.1607 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7385 -1.0897 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2231 1.6689 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8446 1.8278 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4370 -2.9526 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1948 -2.5305 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1905 -3.0528 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5286 -0.9334 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4076 -0.2607 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8147 0.6513 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7755 0.9924 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6418 2.3097 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1365 0.6369 -3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 65 1 0 0 0 0
2 23 1 0 0 0 0
2 69 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 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 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
14 22 1 0 0 0 0
14 24 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 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 23 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 70 1 0 0 0 0
28 31 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
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
4.2 InChl
InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
4.3 InChlKey
SXJVFYZNUGGHRG-GDDJFQTCSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)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]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)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 |
| 凤眼草 |
Ailanthi Altissimae Fructus |
- |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 鸭跖草 |
all-grass of Common Dayflower |
Herba Commelie |
| 玉米须 |
Corn stigma |
Stigma Maydis |
7. 相关靶点
8. 相关疾病
