3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99104 0 1 0 0 0 0 0999 V2000
4.0662 -1.0587 0.8842 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2224 -1.5432 -1.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 0.8235 2.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0800 1.0157 -1.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 -1.3263 -0.2313 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0433 -0.8753 0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5835 -0.1383 -0.0644 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5344 0.4405 -0.3177 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0590 -0.4692 -0.4035 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9530 0.8375 0.1444 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9721 -0.2892 -0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3358 -1.7460 0.4333 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1394 -1.9956 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 -2.5928 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 1.1672 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 1.5703 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5730 -1.5407 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 -2.9302 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6405 2.0880 -0.4358 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8682 -2.1069 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8339 0.7140 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2659 0.3832 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8127 -1.6997 -1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 -0.6109 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1439 1.8374 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 -0.6250 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 -0.8417 0.9176 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3306 0.4101 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1357 -0.6539 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 3.3831 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 -2.6710 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1288 -3.2082 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3448 3.5095 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6919 4.3750 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8325 -0.0154 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1178 -0.0714 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0604 0.8491 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3798 0.8933 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5631 0.2304 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4114 1.5965 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8124 0.2718 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6606 1.6380 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8612 0.9756 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5462 0.0728 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6153 0.2310 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9158 0.9690 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 -1.4795 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 -2.8379 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1689 -2.4120 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 -3.4642 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0884 -2.4765 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 1.0843 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4425 2.0020 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 2.4245 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4367 1.9250 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2695 -2.3687 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6387 -1.3396 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3302 -3.8025 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5170 -3.2526 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4816 2.1133 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6811 1.5955 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5317 1.0050 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1874 -0.0881 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3116 0.3842 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 -2.1040 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 -0.8549 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5529 -2.4917 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8334 -0.2851 2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1651 0.1582 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -1.5181 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6930 1.9467 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6267 2.5251 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0910 -1.6572 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1712 -0.2909 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 -0.0220 -2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 -0.6444 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 1.2982 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 0.3175 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3714 0.2156 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2506 -1.1192 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 -1.9170 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 -3.0682 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7848 -3.4951 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 -4.1766 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 -3.3624 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6868 -2.9393 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8956 -2.4408 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1608 4.5402 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6135 2.8854 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3424 3.2494 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3698 5.3103 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5880 4.2763 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2473 -0.8862 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8811 1.6284 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7710 -0.3109 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2712 2.1161 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9619 -0.2421 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4696 2.1894 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6854 1.5454 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 35 1 0 0 0 0
2 29 1 0 0 0 0
2 87 1 0 0 0 0
3 35 2 0 0 0 0
4 43 1 0 0 0 0
4 99 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 44 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 45 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 46 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 47 1 0 0 0 0
13 17 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 18 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 25 1 0 0 0 0
19 30 1 0 0 0 0
19 60 1 0 0 0 0
20 27 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 28 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 25 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
25 71 1 0 0 0 0
25 72 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
26 75 1 0 0 0 0
27 28 1 0 0 0 0
27 76 1 0 0 0 0
28 77 1 0 0 0 0
28 78 1 0 0 0 0
29 79 1 0 0 0 0
29 80 1 0 0 0 0
30 33 1 0 0 0 0
30 34 2 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
31 83 1 0 0 0 0
32 84 1 0 0 0 0
32 85 1 0 0 0 0
32 86 1 0 0 0 0
33 88 1 0 0 0 0
33 89 1 0 0 0 0
33 90 1 0 0 0 0
34 91 1 0 0 0 0
34 92 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 93 1 0 0 0 0
37 38 1 0 0 0 0
37 94 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 95 1 0 0 0 0
40 42 2 0 0 0 0
40 96 1 0 0 0 0
41 43 2 0 0 0 0
41 97 1 0 0 0 0
42 43 1 0 0 0 0
42 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C39H56O4/c1-25(2)28-16-21-39(24-40)23-22-37(6)29(34(28)39)13-14-31-36(5)19-18-32(35(3,4)30(36)17-20-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-12,15,28-32,34,40-41H,1,13-14,16-24H2,2-7H3/b15-10+/t28-,29+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1
4.3 InChlKey
FKTQBZHKUPHHSC-LNVBJZNQSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)CO
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)CO
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
