3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
-0.6715 -0.9836 1.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6796 2.0937 -0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 1.3508 -0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0151 -3.1908 -1.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1073 2.2862 1.9790 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4185 -1.4315 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6999 -3.4640 1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0899 0.4976 -0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7684 0.3673 1.0257 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5097 0.2564 0.3155 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8104 -0.2836 -0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3656 -0.5738 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 0.1241 -0.8061 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2381 0.5915 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 1.2382 2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 1.0091 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6833 0.6607 -0.5722 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8537 -0.4074 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 0.4258 0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0088 1.9035 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9767 -1.0078 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0317 0.3826 0.0899 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9848 1.4183 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4535 -0.8251 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 1.3910 -1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 1.4622 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5188 0.0469 -1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2999 -2.2499 -0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1367 -1.9044 0.4553 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0583 2.4980 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6056 -1.0109 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9787 -1.1417 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 3.1385 -2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2720 3.4902 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5940 -2.5544 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9192 -2.5728 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8175 -3.0310 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 -0.8161 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 -1.2900 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 -1.5817 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1619 -0.5372 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 0.9570 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2324 2.3018 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 1.9758 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9779 0.4026 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9419 0.4668 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 -1.2674 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0807 0.8728 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0521 2.1881 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 2.6974 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 1.9635 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3764 -1.3004 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9130 -0.6272 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0096 0.6219 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 2.0206 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5439 -1.2341 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 -0.5330 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 1.7764 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 2.2003 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9074 1.1771 -2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 -1.0228 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 0.1353 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 -1.0230 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 0.5787 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3761 -2.7444 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3112 -2.8063 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 -1.7431 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7313 -1.2296 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6781 -0.4235 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 -0.8598 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7623 4.0039 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4514 3.4489 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 2.4276 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6054 4.3537 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 3.0290 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3099 3.8387 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4595 -3.4047 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9319 -1.2302 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3445 -3.5828 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7671 -2.2845 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6540 -1.8942 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8732 -3.1564 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2976 -4.0166 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4518 -2.3358 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9447 -3.6268 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 61 1 0 0 0 0
2 17 1 0 0 0 0
2 30 1 0 0 0 0
3 22 1 0 0 0 0
3 30 1 0 0 0 0
4 28 1 0 0 0 0
4 77 1 0 0 0 0
5 26 2 0 0 0 0
6 29 1 0 0 0 0
6 78 1 0 0 0 0
7 35 1 0 0 0 0
7 85 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 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 17 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 25 1 0 0 0 0
14 23 2 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 27 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 28 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 31 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
24 29 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 35 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t17-,19-,21+,22-,23-,24+,27+,28+,29+,30+/m0/s1
4.3 InChlKey
GXNNYSDWRVKVJY-VUYJMULXSA-N
4.4 Canonical SMILES
CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)CCC(C)(C)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@@]5([C@H](OC(O5)(C)C)CCC(C)(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
