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
3.5894 -1.1904 0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 0.6715 2.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2298 2.1333 0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6290 0.8407 -1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0918 -1.3858 -0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5156 -0.9307 0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0475 -0.2092 -0.1352 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9921 0.3987 -0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5245 -0.5490 -0.4719 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4089 0.8023 0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4368 -0.3116 -0.2434 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1445 -1.8397 0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6209 -2.0396 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5426 -2.6660 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 1.1087 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9538 1.5178 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0518 -1.5766 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -3.0117 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0832 2.0661 -0.4983 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3846 -2.2142 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 0.6202 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 -1.7385 -1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3756 -0.6873 1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7264 0.3661 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5897 1.8254 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2825 -0.6872 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 -0.9618 0.8565 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8703 0.3030 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5978 -0.6555 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 -2.7655 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 -3.3316 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6293 3.3495 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7830 3.4582 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1137 4.3463 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3626 -0.1593 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6507 -0.2168 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 0.6922 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9229 0.7334 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9576 1.4198 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1059 0.0843 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2101 1.4581 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3585 0.1228 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4105 0.8096 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 -0.0118 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0675 0.2059 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3752 0.9192 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3736 -1.5847 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6513 -2.4383 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3742 -2.8947 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1740 -3.5289 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -2.5634 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 1.9348 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6059 1.0397 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 2.3824 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8861 1.8586 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7562 -2.3881 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1320 -1.4025 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8294 -3.8941 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 -3.3213 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9207 2.1016 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2342 1.5108 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0722 0.9010 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 -2.5230 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 -2.1440 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 -0.8836 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 0.0740 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1038 -1.6033 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3101 -0.3623 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7888 0.3471 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6355 -0.1041 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0687 2.5076 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1355 1.9535 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9662 -0.0706 -2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -1.7142 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 -0.3578 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -0.7757 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 0.2198 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 1.1815 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3737 -1.4194 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6824 -1.0504 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8995 0.2057 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -2.0019 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 -3.1730 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 -3.5793 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 -4.2925 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 -3.4972 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 -3.0717 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7843 3.2031 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0596 2.8206 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5906 4.4829 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7851 5.2729 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0066 4.2603 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7767 -1.0237 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4237 1.4635 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8109 1.9271 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3115 -0.4434 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5075 -0.3802 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8974 2.3739 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3183 1.0267 -1.0088 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 35 2 0 0 0 0
3 41 1 0 0 0 0
3 98 1 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 22 1 0 0 0 0
6 8 1 0 0 0 0
6 13 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 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 24 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 32 1 0 0 0 0
19 60 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 61 1 0 0 0 0
21 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
23 68 1 0 0 0 0
24 25 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
29 81 1 0 0 0 0
30 82 1 0 0 0 0
30 83 1 0 0 0 0
30 84 1 0 0 0 0
31 85 1 0 0 0 0
31 86 1 0 0 0 0
31 87 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 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
42 43 1 0 0 0 0
42 97 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C39H56O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23,26-27,30-32,34,40-41H,1,11,13,15-22H2,2-8H3/b14-10+/t26-,27+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
4.3 InChlKey
NIKLINODNHPPMX-HBWVHPEESA-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)O)C)C
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)O)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
