3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
7.2111 -2.4805 -0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6909 1.2025 0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9372 0.2957 -1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4153 -0.3879 -0.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 0.2933 0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4933 1.5132 0.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3920 -0.2206 0.5037 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8180 1.0010 0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9669 -0.2179 0.6953 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8988 1.0336 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0349 -0.4596 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 2.2558 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5735 -0.5533 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 -0.0223 -0.7463 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7946 2.0783 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0612 0.1209 0.4820 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5400 -0.7215 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 2.5151 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1014 -0.3345 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 -1.5923 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1321 1.3267 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 1.6961 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3755 0.8892 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9302 -1.7880 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4558 -1.6294 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 0.9906 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9884 -0.9576 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3826 -0.5607 -2.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0726 0.7582 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6696 0.2361 0.6630 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9960 -0.5757 -0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3549 -1.3267 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4294 -2.3700 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5916 -2.0079 -1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 -1.0607 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 1.5208 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 -1.4898 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 0.0100 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1542 1.8147 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0574 3.3176 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 0.0999 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 -1.5680 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0709 -0.7920 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2047 3.0225 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 1.7907 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -0.3824 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0472 -0.2966 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4301 -1.0629 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -1.6239 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2908 2.9908 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0651 2.0576 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 3.3338 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 -2.3925 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0817 -1.7262 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2618 1.2991 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7557 2.1446 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 2.5984 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0670 1.8876 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 0.7175 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 0.9254 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1676 -2.8004 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4549 -1.0908 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3736 1.7355 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 1.5884 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9339 -1.4963 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 -0.5358 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2774 -1.7441 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2009 0.3442 -3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 -0.8503 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7559 -1.3635 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9157 1.7041 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0149 0.9497 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1108 0.4569 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6842 -0.4225 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2105 -1.3276 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7547 1.7758 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 0.5063 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6069 -3.0895 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4109 -1.8986 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3753 -2.9222 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6497 -1.2778 -2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5513 -2.5380 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7998 -2.7279 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3395 0.2928 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 30 1 0 0 0 0
2 76 1 0 0 0 0
3 31 1 0 0 0 0
3 77 1 0 0 0 0
4 32 1 0 0 0 0
4 84 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
10 22 2 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 24 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
26 30 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1
4.3 InChlKey
DCGUKHULKAAOPB-QBLSGNHRSA-N
4.4 Canonical SMILES
CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
4.5 lsomeric SMILES
C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(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 |
| 樗白皮 |
Tree of Heaven Ailanthus Bast |
Ailanthus altissima |
| 椿皮 |
Ailanthus bark, Tree of heaven bark |
Cortex Tooe Sinensis |
| 关黄柏 |
Phellodendri Amurensis Cortex |
- |
| 黄柏 |
Amur Corktree Equivalent plant: Phellodendron chin |
Phellodendron amurense |
| 黄皮树 |
Chinese Corktree |
Phellodendron chinense |
| 尼罗河金银莲 |
Nile Starbush |
Turraea nilotica |
| 土叶黄皮树 |
Glabrousleaf Ch inese Corktree |
Phellodendron chinense var. glabriusculum |
7. 相关靶点
8. 相关疾病
