3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
1.1442 2.8029 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 1.1983 -1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1929 1.8895 -0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4361 1.6087 1.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 -2.1857 2.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3999 -2.1728 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8767 -2.6983 -1.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 1.0756 -0.2550 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6289 1.4830 0.7791 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5774 2.1018 0.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4642 0.6463 -0.7647 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8200 -0.1542 -0.8818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1058 1.1898 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8062 0.5454 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1821 1.5851 2.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 2.1683 1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 0.3473 -1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6996 -1.5317 -0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9692 1.8158 -0.4617 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9980 -0.3756 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9759 0.6607 -0.1982 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1619 -0.3484 1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0386 -2.2919 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1689 -0.3600 -2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1592 -1.4000 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3051 -0.0984 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 0.8548 0.4564 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1654 -1.4786 0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7324 3.1349 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8300 0.0082 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 -1.2488 0.4796 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8898 -2.3550 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3185 -0.8675 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1111 -1.9021 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2295 -3.6472 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2464 3.0763 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 1.7002 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3342 2.2366 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6030 0.8492 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 2.2429 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 0.6117 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3037 1.6345 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 3.2180 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -0.7215 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 0.5827 -2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 -2.1533 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7907 -0.6564 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -1.1122 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 -0.5784 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6864 0.9290 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 -0.4032 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3266 -2.5830 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9353 -3.2442 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1634 -0.7882 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 0.5893 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4642 -1.0461 -2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0398 0.4881 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7564 -0.1726 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 3.0298 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1444 0.1456 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9874 -1.3664 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7376 2.9488 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2303 3.7633 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8166 3.7191 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 1.8738 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 -0.3447 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6940 0.6307 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8876 2.3773 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4362 -1.6889 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2259 2.0259 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2984 -3.0459 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1888 -0.3436 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6710 -1.7426 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8524 -0.2130 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8735 -1.0397 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4435 -2.6927 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9551 -1.6405 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3748 -3.9828 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4520 -4.4623 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0948 -3.5319 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2334 -3.3831 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 59 1 0 0 0 0
2 19 1 0 0 0 0
2 65 1 0 0 0 0
3 21 1 0 0 0 0
3 68 1 0 0 0 0
4 27 1 0 0 0 0
4 70 1 0 0 0 0
5 25 2 0 0 0 0
6 28 1 0 0 0 0
6 71 1 0 0 0 0
7 32 1 0 0 0 0
7 81 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 46 1 0 0 0 0
19 27 1 0 0 0 0
19 29 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 69 1 0 0 0 0
32 34 1 0 0 0 0
32 35 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 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,5R,9R,10R,13R,14S,17S)-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)21-8-10-28(35)18-14-20(30)19-12-16(29)13-22(31)26(19,5)17(18)7-9-25(21,28)4/h14-17,19,21-23,29,31-35H,7-13H2,1-6H3/t15-,16-,17+,19+,21+,22-,23+,25-,26-,27-,28-/m1/s1
4.3 InChlKey
MRIMIZCFGDVPMA-FAAHWCBMSA-N
4.4 Canonical SMILES
C[C@H](C[C@@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3([C@@H](C[C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O
4.5 lsomeric SMILES
-
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
