3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
2.3098 -1.6392 1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 2.0442 1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6388 1.9870 2.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5489 0.8471 -1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2704 -1.0125 -1.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 -0.8164 -0.3590 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1325 -0.7991 0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7897 0.6352 -0.3832 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1810 0.1495 -0.2221 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1657 0.6976 -1.1523 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1703 -0.3241 -0.5049 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3715 -0.1472 0.7288 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1986 -1.8358 0.2320 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6234 1.5859 -0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7443 1.6753 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 -1.7623 -0.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8908 -2.1144 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 -1.6831 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8032 2.1187 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6986 0.1604 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -0.2069 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 0.3670 0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9811 0.3627 -2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2714 2.5613 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 1.5702 0.8171 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5587 -2.7889 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9163 -0.3210 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 1.8806 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8628 -2.7871 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3435 0.1365 0.6502 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4158 -0.4535 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6868 -0.0877 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0056 -1.1385 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0870 -0.4442 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9873 0.9054 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0434 -0.3466 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1524 0.2724 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 -2.8432 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 2.2910 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5937 1.5648 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 2.6840 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4040 -2.0676 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -2.7118 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4704 -2.7275 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6075 -1.9713 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 -2.2030 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6764 2.1315 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 2.8687 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 -0.5093 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9144 0.1391 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 0.5498 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0517 -1.1743 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6742 -0.2496 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 0.1920 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 1.1396 -3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 0.2998 -3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4709 -0.5866 -2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 2.6800 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 3.5541 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1885 1.5793 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 -3.7883 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7600 -2.6203 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 -2.4240 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 2.9655 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8823 -1.4012 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7776 -0.1914 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 2.1235 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 2.4430 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7776 2.2941 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4620 -1.8930 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4713 -3.6451 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6951 -2.8713 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3967 1.2182 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2867 1.3481 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4451 -1.5448 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4092 -0.0750 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2209 -0.2002 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7756 0.6874 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 63 1 0 0 0 0
2 14 1 0 0 0 0
2 64 1 0 0 0 0
3 25 1 0 0 0 0
3 74 1 0 0 0 0
4 32 1 0 0 0 0
4 78 1 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 36 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 26 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 30 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 73 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
4.2 InChl
InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
4.3 InChlKey
NPBCMXATLRCCLF-IRRLEISYSA-N
4.4 Canonical SMILES
CCC1C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CC(C)C(=O)O)C)O)C)O
4.5 lsomeric SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@H](C)C(=O)O)C)O)C)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
