3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98103 0 1 0 0 0 0 0999 V2000
3.8715 -1.0892 0.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3016 0.7518 2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8912 1.1514 -1.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7980 -1.3789 -0.3512 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2337 -0.9639 0.2972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7763 -0.1881 -0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7298 0.3724 -0.3955 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2454 -0.4930 -0.4666 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1565 0.7401 0.0658 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1622 -0.3848 -0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1529 -1.7946 0.3290 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3180 -2.0891 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 -2.6640 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 1.1337 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 1.5064 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7590 -1.6597 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 -2.9758 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8500 2.0039 -0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6882 -2.1424 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6311 0.6805 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9739 -1.7014 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1074 -0.7525 1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4667 0.2587 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3536 1.7304 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 -0.5929 -1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4589 -0.8866 0.8697 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1303 0.3897 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3079 -0.6980 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 -2.6540 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9483 -3.2783 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4232 3.2812 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5878 3.3540 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9213 4.3032 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6232 -0.0545 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9166 -0.0727 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8476 0.8471 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1734 0.9265 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3766 0.3083 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1911 1.6187 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6319 0.3841 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4465 1.6947 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6669 1.0775 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 -0.0143 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 0.2022 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1314 0.8333 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 -1.5672 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0597 -2.9537 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3350 -2.4657 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8441 -3.5325 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 -2.5864 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 1.9666 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 1.0883 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0265 2.3785 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 1.8252 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4473 -2.4786 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8488 -1.5111 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 -3.2604 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4963 -3.8664 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6817 2.0665 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3157 0.9331 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4766 1.5821 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 -0.8386 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0632 -2.0805 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7044 -2.4956 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0505 -0.4547 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 0.0161 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8223 -1.6750 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3648 -0.2189 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5353 0.2142 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8491 2.3880 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8959 1.8696 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 0.0243 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 -0.2391 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 -1.6132 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 -0.7289 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6125 1.2675 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 0.3364 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6213 0.1709 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3828 -1.0663 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0690 -1.4727 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 -3.4702 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 -3.0459 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 -1.8722 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4937 -3.0480 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0211 -3.4282 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 -4.2392 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4160 4.3742 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 2.7182 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5865 3.0732 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6123 5.2252 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8062 4.2431 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0614 -0.8609 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6529 1.5983 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5955 -0.2229 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0353 2.1037 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7968 -0.0946 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2445 2.2376 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4852 1.6678 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 34 1 0 0 0 0
2 34 2 0 0 0 0
3 42 1 0 0 0 0
3 98 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 12 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 43 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 11 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 45 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 46 1 0 0 0 0
12 16 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 17 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 15 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 24 1 0 0 0 0
18 31 1 0 0 0 0
18 59 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 27 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
23 24 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
26 27 1 0 0 0 0
26 75 1 0 0 0 0
27 76 1 0 0 0 0
27 77 1 0 0 0 0
28 78 1 0 0 0 0
28 79 1 0 0 0 0
28 80 1 0 0 0 0
29 81 1 0 0 0 0
29 82 1 0 0 0 0
29 83 1 0 0 0 0
30 84 1 0 0 0 0
30 85 1 0 0 0 0
30 86 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 87 1 0 0 0 0
32 88 1 0 0 0 0
32 89 1 0 0 0 0
33 90 1 0 0 0 0
33 91 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 92 1 0 0 0 0
36 37 1 0 0 0 0
36 93 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 94 1 0 0 0 0
39 41 2 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 42 1 0 0 0 0
41 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-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C39H56O3/c1-25(2)28-17-20-36(5)23-24-38(7)29(34(28)36)14-15-31-37(6)21-19-32(35(3,4)30(37)18-22-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-13,16,28-32,34,40H,1,14-15,17-24H2,2-8H3/b16-11+/t28-,29+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
4.3 InChlKey
LUJLGKGMUFEQQU-YSAFWIGWSA-N
4.4 Canonical 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)C
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
