3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-7.7760 -0.7701 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -2.7223 -1.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 -2.5420 1.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 -0.1500 0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0253 1.0297 0.6147 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2880 0.1991 0.5377 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4862 -0.5621 -0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9040 2.2360 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2648 0.7325 0.0712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4129 0.9326 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3583 1.7368 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 -0.4345 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 -1.4743 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8362 0.7122 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 -1.7935 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5964 1.9947 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 -0.1892 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4557 -0.5191 -0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0840 1.0514 2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 -1.5147 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 2.0221 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3798 -0.5999 0.5701 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6790 -1.8517 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 -0.7711 -1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4305 1.9059 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3489 0.8826 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8249 -0.0201 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -2.0139 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0051 -0.7287 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3152 -0.2302 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0897 0.7543 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3942 1.2064 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6835 1.4912 -1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3409 -0.0263 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7243 3.1217 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 2.5368 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0973 0.7948 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 2.0407 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8309 2.1912 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 -1.6329 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 -2.3252 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9816 -1.7903 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7493 -2.7277 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 2.8911 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 2.0797 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 -0.1890 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 0.6654 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 -1.0943 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 -0.3481 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 1.1274 2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 1.9231 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5880 0.1676 2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 -2.5165 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 3.0069 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 -0.5615 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9158 -2.0235 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0850 -2.7281 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 -0.9894 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 0.0938 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8082 -1.6281 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0844 1.8978 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1553 2.8697 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5253 1.8786 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1620 0.0101 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4348 1.0376 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9064 1.7544 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9182 1.0576 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8895 -0.1639 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2534 -0.1074 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9488 -0.6266 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 -1.8073 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 -3.6855 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6498 -0.7271 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6543 0.6260 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2050 1.0866 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3370 2.2600 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7829 2.5713 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3382 1.2086 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6497 1.3243 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 69 1 0 0 0 0
2 28 1 0 0 0 0
2 72 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 21 2 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 20 2 0 0 0 0
13 20 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 23 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 31 2 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
4.2 InChl
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(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/h9,11,14,20-21,24-25,31H,8,10,12-13,15-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1
4.3 InChlKey
QFPLAAZRZNKRRY-GIICLEHTSA-N
4.4 Canonical SMILES
CC(=CCCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O)C
4.5 lsomeric SMILES
CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)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
