3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 96 0 1 0 0 0 0 0999 V2000
2.1458 2.0482 -0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8684 -0.5763 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 3.4742 0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1953 1.2811 1.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7993 -1.5323 -0.3539 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2336 -1.3105 0.3857 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0959 -0.2360 -0.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9307 -0.0448 -0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6413 -0.3622 -0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3670 0.1334 0.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2116 -1.6396 0.1585 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2372 -1.1082 -0.0268 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0616 -2.7645 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 -2.5653 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 1.0286 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0584 1.2043 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 -2.9036 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 -2.3237 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2421 1.3018 -0.2116 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7747 -1.8412 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4456 0.8844 -0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0247 -1.8237 -1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0428 -1.0959 1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5871 -0.6395 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6843 0.8369 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -0.4226 -2.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 -0.5328 0.6175 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9643 0.7105 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4159 -1.4297 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1838 -2.9794 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3121 -2.2576 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9497 2.6189 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 2.6602 1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6185 3.7015 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 3.1906 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5396 0.5317 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9984 4.0737 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7897 0.7094 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 -0.0938 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0281 -0.2062 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 0.2210 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 -1.4596 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 -2.7272 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5901 -3.6870 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 -2.9468 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 -3.3883 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6895 1.0407 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0974 1.9294 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0093 1.5179 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 2.0361 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 -3.7739 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4756 -3.1533 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6890 -2.1907 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2286 -3.2227 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1373 1.3926 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1472 1.0749 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7224 -2.6467 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4011 -0.9610 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1172 -2.1447 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 -0.9275 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 -0.2413 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 -1.9758 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5953 -0.6989 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4360 -1.2257 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2234 1.4216 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2858 0.9113 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7420 0.0154 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 0.1400 -2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 -1.4398 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2236 -0.4228 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 0.7079 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4454 1.5934 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0786 -2.2945 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8658 -0.6049 -2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 -1.6744 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 -3.9653 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2717 -3.0196 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 -2.8287 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 -3.1234 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2543 -1.4566 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3692 -2.5439 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9884 3.6915 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2165 2.1193 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9841 2.2521 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4060 4.6522 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5507 3.6637 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5116 4.9878 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6206 3.5585 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 4.3463 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3224 1.5992 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 -0.1590 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5332 0.8465 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 35 1 0 0 0 0
2 27 1 0 0 0 0
2 36 1 0 0 0 0
3 35 2 0 0 0 0
4 36 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 22 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 15 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 40 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 41 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 42 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 25 1 0 0 0 0
19 32 1 0 0 0 0
19 55 1 0 0 0 0
20 27 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 28 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
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 28 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
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
38 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-11-acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
4.2 InChl
InChI=1S/C34H54O4/c1-20(2)23-13-15-31(7)17-18-32(8)24(29(23)31)11-12-26-33(32,9)16-14-25-30(5,6)27(37-21(3)35)19-28(34(25,26)10)38-22(4)36/h23-29H,1,11-19H2,2-10H3/t23-,24+,25-,26-,27-,28+,29+,31+,32+,33+,34-/m0/s1
4.3 InChlKey
PUJKRJBNTXQYSO-NIFDHWSYSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)OC(=O)C)OC(=O)C)C)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)OC(=O)C)OC(=O)C)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
