3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
-3.1620 1.0560 1.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 0.4045 -0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4818 1.9889 -2.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3716 2.9252 1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0685 -0.3366 -0.9097 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 -2.2971 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1193 -4.0508 -1.4506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6313 2.2991 -1.2316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 -0.0381 1.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3513 -0.1952 -0.1931 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2486 0.8115 0.7585 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6252 0.1829 -0.3466 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6705 -1.0096 0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4346 -0.2816 1.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5186 -0.7131 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2234 0.0874 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 1.1581 -0.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2909 0.5808 2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 1.1158 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 -0.1684 2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9917 1.6150 1.1041 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5909 -1.0032 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8133 -0.8996 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 -1.2276 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -2.4819 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9849 -1.5895 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6907 -0.9349 0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4779 2.6155 -2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2965 1.8221 1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0519 3.8672 -3.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2716 0.5564 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4405 1.0953 2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7432 -0.2427 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5106 2.0051 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0986 -0.1090 0.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2923 -1.4946 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3537 0.7360 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 -3.5623 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 -4.2871 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 -1.0235 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 0.8209 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 1.7846 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 0.7504 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -0.6504 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2694 -1.7701 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 -0.3717 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 1.0867 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 0.6344 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 1.6282 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 0.5886 3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9747 0.2318 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3769 1.8879 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1581 0.3733 3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 -1.1595 2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 2.7106 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1319 -1.5716 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7054 0.0262 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3143 -0.2993 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 -1.9100 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3849 -1.9632 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 -1.6065 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8094 -1.2239 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6379 -2.5680 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 -3.0094 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 -3.0492 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5821 -1.4644 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9037 -2.6684 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5896 -1.5121 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 2.9042 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 3.8231 -3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 3.9659 -3.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 4.7364 -2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1734 0.9382 3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3190 1.7485 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8734 -0.8999 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5717 -0.7260 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5006 2.5822 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4904 2.1210 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7462 2.3713 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2567 0.3677 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4566 -1.3890 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1662 -1.9896 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2057 0.3397 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6266 0.7490 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1968 1.7753 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0893 -3.8421 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 -5.3372 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 -4.2453 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 29 1 0 0 0 0
2 27 1 0 0 0 0
2 31 1 0 0 0 0
3 28 2 0 0 0 0
4 29 2 0 0 0 0
5 31 2 0 0 0 0
6 36 1 0 0 0 0
6 38 1 0 0 0 0
7 38 2 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
8 69 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 40 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
22 26 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 35 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 39 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,5S,8R,9S,10S,13S,14S,16S)-17-acetamido-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-5-acetyloxy-4-methylpentanoate
4.2 InChl
InChI=1S/C31H49NO7/c1-18(17-37-20(3)34)7-10-28(36)39-27-16-26-24-9-8-22-15-23(38-21(4)35)11-13-30(22,5)25(24)12-14-31(26,6)29(27)32-19(2)33/h18,22-27,29H,7-17H2,1-6H3,(H,32,33)/t18-,22-,23+,24+,25-,26-,27-,29?,30-,31-/m0/s1
4.3 InChlKey
RSPHIQBUGAPVJQ-LHGCZMGNSA-N
4.4 Canonical SMILES
C[C@@H](CCC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@@]4([C@H]3CC[C@@]2(C1NC(=O)C)C)C)OC(=O)C)COC(=O)C
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
