3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
-5.6028 1.5982 -2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 2.6155 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0531 1.7570 2.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5295 -1.7814 -0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5440 0.3981 -2.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -0.0751 0.5101 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6219 -1.3556 0.7668 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6742 -0.6194 0.7400 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1200 0.4638 0.5755 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0887 -1.0628 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7028 -0.5055 -0.5225 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6062 0.1627 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1380 -2.3824 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2203 1.0150 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -2.0221 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7265 1.3020 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1769 -0.2345 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9090 -2.2131 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4148 -1.9652 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 1.9206 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1289 0.4786 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6010 -1.8881 2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8285 0.2342 0.2283 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3351 1.2729 -1.3643 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8275 2.2060 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7309 0.2799 1.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4602 -1.0804 -2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2617 -0.6402 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 -0.4670 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 1.5884 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3578 0.2887 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6943 -0.4533 -0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8992 0.2163 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2213 1.6089 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1548 -0.6605 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8340 -0.7525 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0907 -0.3179 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1370 -2.2995 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 -3.4198 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 1.9547 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 0.7269 2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 -2.7571 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 -2.0484 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7974 2.1417 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 1.6594 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 -2.4423 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 -3.1118 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8243 -2.6665 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 -2.2217 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 2.1428 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 2.6333 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 -0.1823 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 1.4582 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 0.6165 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4060 -2.1015 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 -2.8305 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 -1.1921 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 0.4222 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3886 1.4952 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4672 2.1407 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8882 3.2456 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5934 -0.7348 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7932 0.5091 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2585 0.9539 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 -2.1456 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6613 -0.9761 -3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3955 -0.7641 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1072 -1.6551 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3316 0.0352 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2534 -0.6239 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -0.6175 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1363 -1.4633 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7959 2.5251 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4378 1.2924 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1186 0.4009 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9193 -0.5546 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6462 3.4839 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3545 -1.7103 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3950 2.3078 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0880 2.0431 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4401 1.5722 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9944 -1.6076 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4633 -0.8787 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9899 -0.1692 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2991 0.8080 -2.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 73 1 0 0 0 0
2 30 1 0 0 0 0
2 77 1 0 0 0 0
3 30 2 0 0 0 0
4 32 1 0 0 0 0
4 78 1 0 0 0 0
5 33 1 0 0 0 0
5 85 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 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 24 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 31 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
31 32 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5R)-5,6-dihydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid
4.2 InChl
InChI=1S/C30H50O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22-24,31-32,35H,8-17H2,1-7H3,(H,33,34)/t18-,19-,22-,23+,24+,28+,29-,30+/m0/s1
4.3 InChlKey
TUEMBEZTCGUGMB-CRYRWKDCSA-N
4.4 Canonical SMILES
C[C@@]12CCC3=C([C@]1(CC[C@H]2[C@H](CC[C@H](C(C)(C)O)O)C(=O)O)C)CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C
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
