3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-3.8970 -2.3059 -1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 0.9675 0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7903 1.0238 -0.4388 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2494 -0.5099 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7123 -0.0268 0.3092 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7882 -0.7465 0.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1707 0.0756 -0.1764 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7498 1.4838 0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6364 0.3172 -0.3442 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4379 2.4542 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 1.9288 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 -1.5264 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 -1.4466 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9395 2.5112 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 1.7552 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -0.8620 0.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1994 0.1497 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 -2.1715 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 1.4286 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 0.6973 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1897 1.2729 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5689 -0.1126 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 -0.7305 1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5957 -1.3402 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5904 -2.2834 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7924 1.9062 1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8303 0.9538 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8488 0.6741 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2783 -2.1834 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8042 -3.3541 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2069 -0.7414 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7298 0.2201 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 -0.0834 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4062 0.1268 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 3.1464 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3337 2.8718 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3887 2.9716 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 1.7798 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -1.3776 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 -2.5503 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1648 -1.8200 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7526 -2.1326 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 3.5239 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0670 2.3447 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 2.4600 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2916 2.0507 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 -1.0274 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4894 -2.5125 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -2.9049 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 2.4446 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 0.7803 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 1.4782 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 -0.2870 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7135 0.7187 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 1.4365 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2319 1.2504 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8816 2.0501 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1088 -0.0046 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2420 -0.6304 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 0.2749 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 -1.2520 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0029 -1.2404 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7015 -1.6026 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5862 -1.5229 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9404 -3.3184 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5346 -2.0782 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.8796 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3470 1.1999 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 2.0045 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 2.0327 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4090 0.6821 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9101 0.7702 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9400 0.5722 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 0.1183 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6279 1.7335 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 -3.5439 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 -3.1437 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8222 -4.2444 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 22 1 0 0 0 0
16 29 1 0 0 0 0
16 47 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 25 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 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 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 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 30 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
4. 国际命名与标识
4.1 IUPAC Name
1-[(1R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
4.2 InChl
InChI=1S/C29H48O/c1-19(30)20-11-15-26(4)17-18-28(6)21(24(20)26)9-10-23-27(5)14-8-13-25(2,3)22(27)12-16-29(23,28)7/h20-24H,8-18H2,1-7H3/t20-,21+,22-,23+,24+,26+,27-,28+,29+/m0/s1
4.3 InChlKey
WITVYVWRRGIEDG-DVLMBPTHSA-N
4.4 Canonical SMILES
CC(=O)C1CCC2(C1C3CCC4C5(CCCC(C5CCC4(C3(CC2)C)C)(C)C)C)C
4.5 lsomeric SMILES
CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 细叶铁线蕨 |
Venus Maidenhair |
Adiantum venustum |
7. 相关靶点
8. 相关疾病
