3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
6.1092 1.9285 1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 1.3710 -1.8469 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7447 0.9599 2.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 1.4643 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 -1.4054 -0.5234 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6784 -0.1944 -0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1497 0.3512 -0.3015 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7010 0.4522 -0.6180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6857 -1.1032 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 -0.7788 -0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4267 -0.3502 0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2887 1.0402 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4892 -2.5571 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 1.1982 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9928 -2.2315 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9722 -0.1349 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 1.9340 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 -1.8363 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -1.7848 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5431 -2.0623 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 0.1909 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 -0.0971 -2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 2.1144 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 -0.0284 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2960 1.3615 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3903 -0.5918 2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8670 -0.8952 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9685 1.0139 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8748 -0.1435 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9898 0.8147 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 0.8062 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 -0.8406 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 0.0660 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6774 1.9531 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7724 1.0008 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -2.5943 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2599 -3.5441 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 2.2615 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4395 0.9743 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4893 -2.4053 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 -2.9154 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7218 2.5038 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7587 2.3879 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 -2.2892 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 -2.3969 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 -0.9742 -2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0675 -2.6339 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 -2.0975 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 -3.0921 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 0.4095 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2330 1.0913 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 -0.5985 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 0.4858 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -0.0419 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6780 -1.1385 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1022 1.7833 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 3.1790 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4526 -0.3950 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8242 -0.0579 2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 -1.6656 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7108 -0.5963 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9259 -0.6953 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 -1.9785 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6299 -0.7965 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6373 2.1885 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 28 2 0 0 0 0
3 30 2 0 0 0 0
4 28 1 0 0 0 0
4 30 1 0 0 0 0
4 65 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
9 20 2 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 23 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 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrole-2,5-dione
4.2 InChl
InChI=1S/C26H35NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,24+,25-,26+/m0/s1
4.3 InChlKey
MBOKEBRRTSUMOO-CVRFEKSNSA-N
4.4 Canonical SMILES
CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5=CC(=O)NC5=O)C)C)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(=O)NC5=O)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
7. 相关靶点
8. 相关疾病
