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
2.8448 2.5066 1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5378 -0.7082 1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 -2.7853 -0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1969 -2.3516 1.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 -0.1425 0.0017 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1263 1.0762 0.4583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1479 0.2850 0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7344 2.2598 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2002 1.7901 0.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5578 0.9020 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 -0.6718 -0.3910 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1753 -1.4172 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1149 -0.4739 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4038 0.6478 -0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3325 -0.4935 -0.0758 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7610 -0.3418 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2575 1.2501 2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 -1.5086 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9647 0.6004 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 1.8526 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 -1.8279 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2908 1.9391 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5413 -1.0429 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7693 -1.9694 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6884 0.0714 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5002 -0.6849 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4868 0.6615 -1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5889 1.8023 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 -1.9511 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8856 -0.6960 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1822 -0.1251 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2152 0.3384 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4890 0.8984 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1617 0.3100 -1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 0.1804 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 2.4475 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5292 3.1921 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 1.9751 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 -2.3110 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 -1.4626 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2468 0.8186 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 -0.4458 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2670 0.4752 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -0.4108 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2727 -1.2685 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8502 2.1443 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 0.4060 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7044 1.3825 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7142 -2.5166 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8856 1.8171 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 2.7831 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8149 -2.7911 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1414 -1.6663 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 2.9307 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 -1.9242 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 -0.2396 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5134 -1.3015 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 -2.2635 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1803 -2.7562 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 0.0578 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7838 1.1190 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 3.4487 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1372 1.5559 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5839 0.6920 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2138 -0.2115 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6848 1.7547 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2740 1.8185 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3155 2.7598 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8155 -0.6900 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8481 -1.7454 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0503 -3.7240 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2820 -0.0997 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3457 0.2901 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6424 1.9244 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4682 0.9181 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6209 -0.5535 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7060 1.2294 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1730 0.2404 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 62 1 0 0 0 0
2 26 2 0 0 0 0
3 29 1 0 0 0 0
3 71 1 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 22 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 2 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 25 1 0 0 0 0
15 29 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 30 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 2 0 0 0 0
31 72 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
4.2 InChl
InChI=1S/C30H44O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,22-23,25,31H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,22-,23+,25+,28-,29-,30+/m1/s1
4.3 InChlKey
LVYOXPQJURJWPC-MVQHSHHOSA-N
4.4 Canonical SMILES
CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O)C
4.5 lsomeric SMILES
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O)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
7. 相关靶点
8. 相关疾病
