3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-2.5757 -2.8035 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9895 2.9208 -0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0821 -4.1549 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -2.2700 1.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 2.2867 -0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4694 -1.0871 1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 4.2070 -0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6329 2.9895 -0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 -1.1554 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5784 -1.7538 -0.8115 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0723 1.1036 0.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3395 0.2079 -0.0121 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8285 -2.0835 -0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7864 -1.0495 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8006 0.3090 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7576 0.8696 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 0.2993 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1956 -1.1473 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 -1.9043 0.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2334 -3.4930 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 2.4331 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2624 -3.2454 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7733 2.2146 -0.6171 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4962 1.0581 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 -1.9496 -0.0074 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6661 -1.1980 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6018 3.1182 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 -1.6110 -2.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 1.4307 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8377 -0.0409 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1980 1.0576 1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 -0.5278 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1827 -2.9483 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1282 -0.3748 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0604 0.6833 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4718 2.0873 0.1398 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1926 2.4105 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4170 3.1111 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -0.0087 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 -1.8923 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 0.8683 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1146 0.3924 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 -1.0312 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0666 -1.7877 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2660 -2.5002 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 -4.1555 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 -3.9529 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 3.1698 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1285 2.2471 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7390 2.0126 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6400 -2.2164 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 -0.6510 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 -0.7048 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6519 4.0247 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6850 3.4800 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6054 -2.0958 -2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 -2.0937 -2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 -0.5690 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7649 0.5310 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6586 2.0389 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 2.0071 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5649 -0.3075 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9870 -0.9686 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8122 0.4596 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 0.1452 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 1.8687 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2654 1.3027 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1800 0.1821 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8327 -0.2165 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 -2.7652 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1660 -2.9243 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8390 -3.9808 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3231 -3.4024 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9554 3.2950 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9519 -2.3461 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0216 0.6010 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2544 0.4515 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5308 2.1419 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 1.7569 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1007 2.3120 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8425 3.4432 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3719 4.8676 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 73 1 0 0 0 0
2 23 1 0 0 0 0
2 74 1 0 0 0 0
3 22 2 0 0 0 0
4 25 1 0 0 0 0
4 75 1 0 0 0 0
5 24 2 0 0 0 0
6 34 2 0 0 0 0
7 38 1 0 0 0 0
7 82 1 0 0 0 0
8 38 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
13 20 1 0 0 0 0
13 25 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 24 1 0 0 0 0
16 23 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
25 32 1 0 0 0 0
25 33 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 34 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(3S,5R,7S,10S,13R,14R,17S)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid
4.2 InChl
InChI=1S/C30H44O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-21,32,34,38H,8-14H2,1-7H3,(H,36,37)/t15?,17-,19-,20-,21-,27-,28+,29?,30-/m0/s1
4.3 InChlKey
ZWMMEKXOLCCKLA-XDKAHJIMSA-N
4.4 Canonical SMILES
CC(CC(=O)CC(C)(C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O)C(=O)O
4.5 lsomeric SMILES
CC(CC(=O)CC(C)([C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O)C(=O)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
