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
7.8902 -0.3600 -0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7131 2.2968 -0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2357 1.7937 1.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6787 -0.9865 -0.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1994 0.4585 0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1450 -0.6626 0.1563 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6060 -0.2842 0.6453 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2195 -0.8287 -0.2160 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3047 0.5787 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 0.6377 -0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0605 -2.0072 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 1.3070 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4025 -1.7001 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 0.5611 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7734 0.8694 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4567 -1.5728 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 1.9269 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3373 -1.4200 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4780 0.8983 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 -1.9292 -0.8287 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8923 1.7257 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4832 -0.5064 -0.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5374 0.4043 2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9513 -1.3116 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2087 1.4665 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2610 1.8738 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5253 -1.4713 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 -3.1541 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2761 -1.0490 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6889 -0.6406 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2508 0.5640 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6751 0.9275 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3690 1.5944 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 -1.1799 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4811 -0.7593 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 0.0699 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0842 -3.0137 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 -2.0719 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 1.3674 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 2.3375 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -1.3778 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9530 -2.6488 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2171 1.1245 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8530 0.5121 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2942 -2.2075 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 -2.1624 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 2.3660 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 2.6761 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9223 -0.8738 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5336 -2.4873 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 -1.2622 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5443 0.9305 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 1.9143 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0012 0.2551 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 -2.2455 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2840 2.6036 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3448 -1.0958 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 1.3285 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0821 -0.2519 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 0.6503 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1878 -0.8150 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 -2.2737 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3002 1.5350 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8136 2.4771 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8637 0.8445 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3259 2.1005 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1608 1.4988 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7362 2.8310 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 -0.6710 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0662 -2.3078 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8630 -3.8673 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 -2.8930 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 -3.6938 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2792 -1.2507 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3452 -1.8954 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7363 -0.2671 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3114 -1.4215 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1852 1.2463 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7127 1.7480 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2293 0.0814 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1225 2.9781 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 74 1 0 0 0 0
2 33 1 0 0 0 0
2 81 1 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 35 1 0 0 0 0
9 21 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 24 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 2 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22-,24-,25-,28+,29-,30+/m0/s1
4.3 InChlKey
UILQHUKSFUOOLH-MCGHDPRASA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
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
