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
2.1864 -1.7381 1.5438 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 2.0297 1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5645 1.7187 2.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3946 -0.3378 1.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3483 -0.9601 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 -0.7759 -0.4910 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1167 -0.7556 0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9051 0.6551 -0.3858 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0809 0.2581 -0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3431 0.7133 -1.0319 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2599 -0.3730 -0.3594 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3562 -0.0495 0.3277 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1910 -1.8566 0.1247 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4894 1.6712 -0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9360 1.7535 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 -1.7916 -0.4443 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9231 -2.0527 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 -1.5928 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0151 2.1094 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 0.0215 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 -0.0091 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 0.5290 -0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2791 0.4643 -2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 2.4638 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 1.4124 1.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5250 -2.8780 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9198 -0.1588 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 2.0295 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8898 -2.8778 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2976 0.3608 -0.0751 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4452 0.3898 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4592 -0.3730 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 -1.0371 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 -0.4631 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0194 0.8637 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1859 -0.3887 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2140 0.3077 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7664 -2.8412 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 2.4243 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8759 1.7074 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3429 2.7384 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5337 -2.0361 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 -2.6016 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5903 -2.7205 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 -1.9252 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 -2.0539 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 2.1291 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3895 2.9017 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4089 -0.6928 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 -0.0150 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9331 0.7903 -2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8509 -0.9541 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 -0.0455 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7183 0.4075 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 1.2854 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 0.3967 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 -0.4576 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4763 2.5735 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8695 3.4428 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2617 1.4249 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0587 -3.8572 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 -2.7720 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -2.5551 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0786 2.9323 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9037 -1.2285 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8671 -0.1042 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 2.2194 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 2.6013 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6777 2.4745 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4949 -2.0149 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 -3.7699 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 -2.8998 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4231 1.3949 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 1.0434 2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2717 -0.6028 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7451 1.0922 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4543 0.7024 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1386 -0.8250 2.3503 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
(2R,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-VPYPQICLSA-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
