3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
2.8263 -3.0711 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4219 3.0232 -1.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1582 1.4125 -2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8308 -1.3107 -0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6643 0.8934 0.7025 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8212 1.0036 0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5486 -0.0859 -0.1786 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4413 -0.4460 -0.0597 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0063 -0.1343 0.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9873 -0.5638 -0.4186 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6355 1.2712 0.2821 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3783 2.2887 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 -1.4635 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 0.4209 0.4964 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5313 -1.3869 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 1.8865 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0591 -1.0289 -0.3507 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8698 2.2303 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 1.8508 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 0.9772 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5789 0.3664 2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 1.6798 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4081 -0.3235 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4512 -2.0284 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 0.3672 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2728 -0.3466 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0952 -2.4650 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 1.8810 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8835 -2.1747 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7785 -1.0608 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7688 1.2646 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1678 0.8360 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3252 -2.4856 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1719 -3.2775 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 0.3063 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 -0.8373 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 -0.4191 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8561 2.9302 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 2.8112 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8914 -2.0177 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4159 -2.0054 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6262 0.0679 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -1.0654 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 -2.4040 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 2.9284 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 1.5660 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 -1.0384 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 3.2444 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 1.9204 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7991 2.4914 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3265 2.3018 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1317 0.7953 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7997 1.7635 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1222 -0.6214 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0152 1.0489 2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 0.2803 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 1.1331 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 2.6989 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 1.7988 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 -0.8975 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8796 -0.0732 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 -2.4765 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 -2.6652 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5304 -0.8455 -2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2299 -0.7840 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2884 0.7021 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 -2.1659 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2964 -3.1381 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5039 2.3146 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 1.2588 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3903 0.9525 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9719 1.8864 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9126 0.2376 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2454 0.7210 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 -2.1838 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5026 -3.5196 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1820 -1.9056 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1878 -2.9350 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1115 -4.3351 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0187 -3.2480 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8522 -3.9796 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 3.4325 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 81 1 0 0 0 0
2 28 1 0 0 0 0
2 82 1 0 0 0 0
3 28 2 0 0 0 0
4 30 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 26 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 27 1 0 0 0 0
17 47 1 0 0 0 0
18 48 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
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 29 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 32 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 33 1 0 0 0 0
27 34 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-25(2)20-11-14-29(7)21(27(20,5)13-12-22(25)31)9-8-19-23-18(26(3,4)34)10-15-30(23,24(32)33)17-16-28(19,29)6/h18-21,23,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,23-,27+,28-,29-,30+/m1/s1
4.3 InChlKey
OWUOWYKFORUAIE-PDSAIWMESA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(CC5)C(C)(C)O)C(=O)O)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C(C)(C)O)C(=O)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
