3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-5.7156 -2.7177 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4931 -0.9069 2.3781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 -2.2336 -1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 -2.8978 0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4941 -1.8774 0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0404 0.0941 -0.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8846 1.0491 0.5484 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1888 1.3604 -0.1941 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9593 0.0246 -0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2376 0.0488 0.7445 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3449 0.2580 -1.1572 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7012 -1.2383 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0591 -1.0465 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0381 2.1986 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3977 1.5200 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 2.3534 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 1.3335 -0.3909 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3796 2.6158 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4760 0.6313 -1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5314 -0.5523 0.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1851 -1.0418 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1415 0.7211 -2.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7835 0.7994 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 -0.4747 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6059 -1.5207 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 -0.4969 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3129 -2.0121 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0449 -0.6156 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 0.2910 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7473 1.7548 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0077 -0.4686 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7102 -1.7815 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7181 2.2955 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8106 2.5332 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 0.5560 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9492 1.8270 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1768 -0.3796 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9336 -0.5287 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -1.7068 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1214 -1.9511 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8837 -0.7911 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5669 -2.0168 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3164 2.7199 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 2.9388 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 2.0457 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 1.5737 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 3.3065 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2415 1.9775 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0434 1.6263 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9729 3.3189 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1813 3.1289 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 -0.1111 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 0.8774 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 1.5379 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 -0.0083 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 -1.8478 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1061 -0.8830 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6862 -0.0645 -3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 0.9669 -3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 1.6095 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 1.5327 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 0.4775 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5766 -1.2503 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5412 -1.8784 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 -3.1738 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 2.0269 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9101 -0.1100 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2303 -2.7157 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6726 2.1222 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5173 3.3720 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 1.7991 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8158 2.3716 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6036 3.6084 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 2.2077 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 26 1 0 0 0 0
2 64 1 0 0 0 0
3 27 1 0 0 0 0
3 65 1 0 0 0 0
4 27 2 0 0 0 0
5 28 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 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 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 23 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
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 1 0 0 0 0
20 27 1 0 0 0 0
20 55 1 0 0 0 0
21 25 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 2 0 0 0 0
23 61 1 0 0 0 0
24 28 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
30 66 1 0 0 0 0
31 32 2 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(5R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid
4.2 InChl
InChI=1S/C29H40O5/c1-16(2)18-10-12-34-26(18)14-20(27(32)33)22-8-7-21-19-6-5-17-13-24(30)25(31)15-29(17,4)23(19)9-11-28(21,22)3/h10,12-13,16-17,19-23,30H,5-9,11,14-15H2,1-4H3,(H,32,33)/t17-,19+,20-,21+,22-,23+,28+,29+/m1/s1
4.3 InChlKey
LYVZRYUBXWXBHH-HSIUUWGFSA-N
4.4 Canonical SMILES
CC(C)C1=C(OC=C1)C[C@H]([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC(=O)C(=C5)O)C)C)C(=O)O
4.5 lsomeric SMILES
-
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
