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
-3.4564 2.7505 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0472 0.6630 1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 0.7542 -0.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7184 -0.6556 -0.5071 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8294 0.7653 -0.2527 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6392 -0.3807 0.4165 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8229 -0.6996 -0.1545 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0309 -0.0686 -0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5135 -1.8161 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0456 -1.7355 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7078 2.0188 -0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6040 1.8680 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5711 0.5656 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 0.4871 -0.6837 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1517 1.4693 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6121 -0.6917 0.2373 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5479 -1.9484 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 1.0232 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 -0.8674 -2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 -0.3479 1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 1.6888 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -2.0466 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1579 -0.7699 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2354 -0.7993 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7520 1.8129 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6382 0.6305 1.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5069 0.3061 -2.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2563 1.7501 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3960 -1.7697 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0205 -1.2808 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5211 -0.3624 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0549 -2.3132 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 0.5880 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9071 -0.7392 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 -0.3025 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2836 -1.8519 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 -2.7838 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2817 -1.9369 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 -2.5654 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5572 2.6987 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 2.8455 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 1.9171 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7139 1.8704 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6773 1.7640 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -0.4709 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 -1.9488 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 -2.8634 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 1.4215 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5789 1.7610 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9508 0.1229 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 -1.8894 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 -0.7355 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2416 -0.1945 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 -0.5836 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0715 0.6185 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -1.1024 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 2.5625 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 -2.7186 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 -2.5435 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3682 -0.5485 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2723 2.0953 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 2.6356 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 0.8471 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2674 -0.6904 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 1.0252 -2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5669 0.4793 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7960 1.6514 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5965 2.7078 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0827 3.4939 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4433 -1.7675 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -1.5163 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1556 -2.7972 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0569 -1.4484 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6666 -2.2397 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0670 -0.5785 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4686 -0.5479 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3832 -0.9137 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7275 0.7012 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6616 -2.6136 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0195 -2.8204 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 -2.7090 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4905 0.6755 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 69 1 0 0 0 0
2 26 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
12 21 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 27 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 46 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
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 60 1 0 0 0 0
25 28 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,9-diol
4.2 InChl
InChI=1S/C30H50O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h11,18,20-25,31-32H,9-10,12-17H2,1-8H3/t20-,21+,22+,23-,24-,25+,27+,28+,29+,30-/m0/s1
4.3 InChlKey
SEUSNJUQUVUXAA-UACPZPFXSA-N
4.4 Canonical SMILES
CC(C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)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
