3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
5.9179 0.6672 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6658 -0.7743 -0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 -0.1547 -0.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8087 1.1384 1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 0.1066 -0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8387 -1.2750 -0.0951 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3305 -1.1778 0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7068 -0.3232 -1.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9864 -0.3359 -0.2484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9521 0.9487 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 -2.1140 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4164 1.0519 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1163 -1.5819 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 -2.5480 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 0.8810 1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8132 -0.2583 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 -2.3890 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 -1.2642 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 0.7477 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 -1.2097 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2438 0.3184 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9472 0.7847 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6322 -0.1910 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 1.4928 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5901 1.1579 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4433 2.3554 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 0.5730 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9697 0.5665 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6242 0.6347 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6495 0.4941 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0189 0.6304 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0442 0.4897 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7291 0.5579 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9823 -1.7141 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1360 -0.6961 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8919 -0.8524 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1563 -0.6182 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 0.4984 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 1.9543 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 -3.1829 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 -1.9776 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 1.6973 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0873 1.5665 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5848 -1.3597 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 -2.3477 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7372 -3.0291 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1280 -3.2159 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 0.3389 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 1.0930 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 1.8477 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 -2.1934 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 -3.3362 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 1.5206 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4638 -1.9740 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 1.5788 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8864 2.3251 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8192 1.7812 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8681 0.8268 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8070 0.3237 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5051 2.0927 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2751 3.1935 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2134 2.6895 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0824 0.6884 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1394 0.4540 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5521 0.6829 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5974 0.4364 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8151 0.5551 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 34 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 12 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 53 1 0 0 0 0
20 23 2 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 33 2 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,13S,14S,17S)-17-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
4.2 InChl
InChI=1S/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1
4.3 InChlKey
MKYFGNOOEKZNPW-ZRJUGLEFSA-N
4.4 Canonical SMILES
CCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)C
4.5 lsomeric SMILES
CCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)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
