3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
-5.2574 1.5478 -0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3076 -0.9015 0.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 -1.9755 1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9116 -0.8320 2.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9796 3.1266 0.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4391 -1.2706 -0.2224 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6759 -1.1443 -1.2775 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6117 -0.1242 -0.5064 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2981 0.3078 -1.2909 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0090 -0.2401 0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3576 0.5553 -0.1804 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5911 -1.6701 -0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4649 -0.5411 -0.1730 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2685 -2.6490 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 1.2671 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -2.2299 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 1.3994 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6081 -2.7810 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2052 -1.6942 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 -1.9214 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1287 1.8986 -0.3534 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9975 0.8072 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9463 -1.1909 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2029 -1.4058 -2.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7768 0.1859 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 0.0652 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5696 1.5862 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 -0.7872 -0.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4579 0.6193 0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6211 -1.1102 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5896 -3.2580 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 -2.0557 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 3.0319 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 2.8142 1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 4.1772 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4336 2.7658 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2851 3.6271 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 -0.2369 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8668 0.4025 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8250 0.5749 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 -1.7267 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 -3.4561 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4861 -2.8501 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6627 2.0514 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4088 1.4994 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6687 -3.0606 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6811 -2.7134 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8005 1.3662 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 2.3991 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 -3.7662 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4589 -2.8025 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9092 -2.5213 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 -1.3626 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 2.1670 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6919 1.8230 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 0.7842 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 -1.5607 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 -1.8286 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1880 -0.1826 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0336 -1.2598 -3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 -2.4342 -2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3995 -0.7422 -3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6827 -0.2680 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9167 0.2488 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0810 0.7951 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7708 0.5086 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 -0.8225 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2767 2.2985 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7456 1.5698 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0346 -0.8968 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5961 0.8060 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6589 -3.4143 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0837 -4.1249 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4282 -3.2824 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2954 -2.4080 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 -1.1111 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5907 -2.7823 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7441 -1.6244 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1246 3.7026 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5094 2.6423 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8616 1.9926 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 -2.3551 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7842 4.9929 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 4.3301 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7900 3.7745 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4254 4.6035 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2649 3.1629 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 36 1 0 0 0 0
2 28 1 0 0 0 0
2 78 1 0 0 0 0
3 30 1 0 0 0 0
3 82 1 0 0 0 0
4 30 2 0 0 0 0
5 36 2 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 23 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 40 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 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
20 28 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 27 1 0 0 0 0
21 33 1 0 0 0 0
21 54 1 0 0 0 0
22 29 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 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 83 1 0 0 0 0
35 84 1 0 0 0 0
36 37 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,5aR,5bR,9R,10R,11aR)-10-acetyloxy-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
4.2 InChl
InChI=1S/C32H50O5/c1-18(2)20-11-14-32(27(35)36)16-15-30(7)21(25(20)32)9-10-24-29(6)17-22(37-19(3)33)26(34)28(4,5)23(29)12-13-31(24,30)8/h20-26,34H,1,9-17H2,2-8H3,(H,35,36)/t20?,21?,22-,23?,24?,25?,26+,29+,30-,31-,32+/m1/s1
4.3 InChlKey
XRWSOHCEQDQGFT-OTZRSCJFSA-N
4.4 Canonical SMILES
CC(=C)C1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)C)C)C)C(=O)O
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
