3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-0.7557 2.3871 0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 -2.7740 -1.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 1.2263 2.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6733 0.2324 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 -0.4889 -1.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2184 2.2758 -1.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1968 1.6589 0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 -0.1469 -0.8012 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1357 0.9320 0.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1927 -0.5289 1.1672 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6116 -1.1976 0.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4342 0.0899 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2039 -0.6460 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5921 1.4715 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0951 2.0407 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 1.4858 1.0057 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6606 -1.2667 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 -2.3917 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 -1.4261 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -1.9888 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3133 0.3840 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0550 -0.7731 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 0.2246 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5306 0.2887 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6741 -1.4843 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 -0.2586 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2211 -0.5369 1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7550 2.4868 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0811 2.1646 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9101 -2.4632 0.1773 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3768 -2.0122 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6957 -3.7710 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7093 -0.7663 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8510 0.0835 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 1.2879 -0.8498 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2548 2.4601 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6300 1.7404 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 0.4016 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 2.8262 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 2.5579 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 1.4879 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -1.7868 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4132 -2.0166 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2384 -3.1946 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 -2.8100 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2115 0.7303 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8968 -0.4058 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5891 1.2049 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7532 -1.6172 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1002 -0.3771 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1334 -2.1154 2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 -2.1558 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 -0.9010 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5191 -0.7688 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 0.6582 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 0.0515 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -0.4023 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0676 3.3318 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7725 2.8982 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6144 2.0478 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5158 3.0745 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 1.4929 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1339 2.4630 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 -2.6542 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 3.2585 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6472 -1.8410 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0404 -2.8053 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3893 -4.5413 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6840 -4.1634 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 -3.6390 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5851 0.4132 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7190 -0.5826 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1563 0.9849 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3102 2.8143 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2177 2.1804 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5136 3.3051 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1345 2.5745 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 65 1 0 0 0 0
2 20 2 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 33 2 0 0 0 0
6 37 1 0 0 0 0
6 77 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 25 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 20 1 0 0 0 0
14 24 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 27 2 0 0 0 0
19 30 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 64 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-[(5R,7S,10S,13R,14R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
4.2 InChl
InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h12,15-16,19,21,32H,8-11,13-14H2,1-7H3,(H,36,37)/t15-,16?,19+,21+,28+,29-,30+/m1/s1
4.3 InChlKey
YBFMHFRKIFVPJA-LRGPFVJBSA-N
4.4 Canonical SMILES
CC(CC(=O)CC(C)C(=O)O)C1=CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CC(=O)CC(C)C(=O)O)C1=CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)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
7. 相关靶点
8. 相关疾病
