3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-0.0537 1.4845 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.8767 1.6335 -0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 -4.8947 0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5075 1.6617 0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 2.6246 -1.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0826 -0.9579 -0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2898 2.2708 0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4629 0.8633 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 0.4673 -0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3902 1.0704 0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4255 0.0054 0.5620 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1387 -1.0183 -0.5816 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4709 1.7650 -0.8081 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4945 -0.5246 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 2.2402 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4653 -1.6032 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0798 2.7791 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1268 0.5594 1.1791 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5310 -0.2445 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1096 -2.0635 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -0.6007 1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2439 -1.8352 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9351 -3.2410 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 -2.8025 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 2.4672 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 -4.1883 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8525 -3.9720 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 3.3485 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 2.5257 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1488 -0.3652 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 1.2550 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3921 -0.8910 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4569 0.1808 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 1.5162 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 -0.5321 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 -0.4774 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1044 2.1155 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4302 -1.0043 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 0.0092 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0111 3.0117 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 1.9124 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9037 -2.2932 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 -2.1988 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8662 2.8997 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 3.7657 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3971 1.2552 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7578 0.4238 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9939 -1.1017 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4882 -0.6250 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 -0.9074 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 -0.2859 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2420 2.5149 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5412 -3.4410 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 -2.6302 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 3.1073 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3218 1.8152 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1346 -5.0908 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 4.0539 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4255 3.9474 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2722 -4.5788 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6789 -1.8450 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 -1.0339 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8264 0.5946 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2961 -0.2172 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
2 52 1 0 0 0 0
3 27 1 0 0 0 0
3 60 1 0 0 0 0
4 8 1 0 0 0 0
4 29 1 0 0 0 0
5 29 2 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
23 53 1 0 0 0 0
24 27 2 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,5-dioxopyrrolidin-1-yl) 3-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoate
4.2 InChl
InChI=1S/C25H31NO6S/c1-25-10-8-17-16-3-2-15(27)12-14(16)13-19(24(17)18(25)4-5-20(25)28)33-11-9-23(31)32-26-21(29)6-7-22(26)30/h2-3,12,17-20,24,27-28H,4-11,13H2,1H3/t17-,18+,19?,20+,24-,25+/m1/s1
4.3 InChlKey
KUHPCTPVWHBMRF-BVUARCABSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)SCCC(=O)ON5C(=O)CCC5=O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C(CC4=C3C=CC(=C4)O)SCCC(=O)ON5C(=O)CCC5=O
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
