3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-2.1585 -2.9096 1.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4691 0.1713 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 0.7231 0.8092 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3909 -0.6505 0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9156 -0.5377 0.8232 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7873 0.2629 0.6936 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4428 0.4038 -0.3061 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1679 1.6105 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 -1.5237 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0102 0.5132 -0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6980 1.7620 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 -1.0024 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 1.2858 1.0596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0628 1.4469 2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 -1.8927 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5649 -0.9031 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5307 1.3767 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4900 1.1260 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9268 -1.9868 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 0.6561 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8096 -1.1042 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0607 1.4251 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 2.5374 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7584 0.0906 -1.2862 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6065 0.0504 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9784 -0.6655 -0.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1648 0.2577 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1635 -1.2819 -1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3015 1.4837 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5117 -0.4640 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0711 -2.2612 -2.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1923 -1.0681 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 -0.1360 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 -0.0514 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1911 -0.0818 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1391 1.1826 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2354 2.6221 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 -2.5840 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0148 -1.4232 2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 2.3856 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9744 2.3166 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4965 -1.7602 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 -0.7916 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7503 1.5939 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 0.8926 3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 2.4394 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 1.6023 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1745 2.4100 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1208 0.9906 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5764 1.2295 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 2.1281 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 0.5153 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 -2.9861 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9850 1.4374 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3846 -0.1166 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4830 -1.3050 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3541 -1.9913 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4562 2.2051 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2972 1.7482 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 3.2163 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 2.2985 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6340 3.1162 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5200 -0.0718 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5261 0.8200 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8472 -0.6984 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9559 -1.4990 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9396 -0.6702 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9614 0.6229 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2147 -0.4934 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1175 -1.8195 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3850 2.0796 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5605 1.2042 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0982 2.1404 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2676 0.1892 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8822 -0.7668 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4292 -1.3583 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9033 -3.0134 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3636 -2.7831 -3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1260 -1.7516 -2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 24 1 0 0 0 0
2 67 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 12 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 11 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 12 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 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 20 1 0 0 0 0
13 23 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 22 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 53 1 0 0 0 0
20 25 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
28 31 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 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
4.2 InChl
InChI=1S/C29H48O2/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/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
4.3 InChlKey
ICFXJOAKQGDRCT-ZIHMWMKCSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(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]3[C@H]2C(=O)C=C4[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 |
| 白木香 |
Chinese Eaglewood |
Aquilaria sinensis |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 了哥王根 |
Wikstroemiae Indicae Rasix |
- |
7. 相关靶点
8. 相关疾病
