3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
-0.9257 3.9105 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 2.9202 -0.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 1.9484 -1.6420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 -2.4800 -0.2729 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4077 -2.7510 0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4420 0.2339 -1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7888 -3.4292 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3784 -2.3085 1.6629 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 1.5262 0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5055 0.8296 -0.1018 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7294 1.6002 0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5052 -1.0697 -0.4105 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0035 0.9371 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 3.0110 0.3852 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6526 -0.1501 0.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1307 -0.4009 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2357 3.0615 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 -0.6538 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1254 -0.7078 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1801 1.8913 0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5105 1.2666 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0385 1.4644 -0.3127 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6747 -2.4694 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 1.2926 2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4478 0.9782 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8735 -1.2679 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1267 -2.1305 0.7604 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0818 -3.0516 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 -1.2323 -1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0393 0.1770 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7719 -0.6941 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 -0.0189 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1312 2.3165 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 -0.2363 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7186 -1.0464 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1948 -1.1182 -0.1037 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9321 0.1699 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8476 -2.3185 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 1.2555 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 3.3285 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4294 -0.0664 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5276 3.5086 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6452 3.7046 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 -0.8528 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 -1.2211 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 2.3675 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3055 1.9273 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 1.2782 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 -2.4139 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0204 -3.2105 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5678 1.8161 2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1790 1.6592 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8306 0.2364 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5316 2.0129 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5118 0.6306 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 0.3615 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9107 -2.0415 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3368 -3.2871 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1053 -4.0188 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4108 -1.7560 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6716 -1.8262 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 -0.2733 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0318 -0.2713 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1982 1.1711 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6109 0.3058 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8476 -0.8998 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3634 -1.4541 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6690 0.2796 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -0.5291 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 -0.5446 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 4.7989 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0535 2.3289 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3661 1.9596 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 3.3697 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 3.5644 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 1.8597 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3535 -3.6128 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2803 -2.0511 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6040 -0.6002 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3071 -1.2613 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5268 1.0334 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9957 0.0889 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8657 0.3764 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2149 -4.2010 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 71 1 0 0 0 0
2 20 1 0 0 0 0
2 75 1 0 0 0 0
3 22 1 0 0 0 0
3 76 1 0 0 0 0
4 26 2 0 0 0 0
5 27 1 0 0 0 0
5 77 1 0 0 0 0
6 34 2 0 0 0 0
7 38 1 0 0 0 0
7 84 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 14 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
16 26 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 26 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 27 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 28 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 34 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17S)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
4.2 InChl
InChI=1S/C30H46O8/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/h15,17,19-22,32,34-35,38H,8-14H2,1-7H3,(H,36,37)/t15?,17-,19-,20-,21-,22-,27-,28+,29?,30-/m0/s1
4.3 InChlKey
RZBILUATLYXZLI-OTORYQFISA-N
4.4 Canonical SMILES
CC(CC(=O)CC(C)(C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O)O)C(=O)O
4.5 lsomeric SMILES
CC(CC(=O)CC(C)([C@H]1C[C@@H]([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)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
