3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-7.0467 0.6079 -0.7655 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 -0.6616 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9804 -0.6690 -0.3221 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2878 0.6239 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7361 0.6680 0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8318 0.6912 0.3539 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2831 0.7679 -0.3198 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4978 -0.6533 -0.1298 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0013 -0.5309 0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3150 -1.9287 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4896 1.9136 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 -1.8746 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 1.9014 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7882 -1.8794 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 -1.8113 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 -0.7062 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5681 -0.5433 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 1.8612 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8891 1.9933 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3113 -0.6884 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 -0.8187 -1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 0.9760 1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 1.0272 -1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 0.5307 -0.8451 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0317 1.8585 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1585 0.8862 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 1.7977 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5820 -1.9698 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6437 -0.7984 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1773 -1.4042 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 -1.1667 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3277 0.5654 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 0.6923 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 -0.7081 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8304 -0.5332 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 -2.8214 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 -2.0922 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 2.0837 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0108 2.7884 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 -2.8156 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8780 -1.9433 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 1.9547 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 2.8251 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2467 -2.8059 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8821 -1.9064 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8186 -2.6938 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3770 -1.9009 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 1.8193 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 2.8288 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 2.2591 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 2.8815 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2443 -1.5680 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 0.1937 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2575 -0.7621 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2272 -0.0112 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -0.8539 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3156 -1.7613 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 0.0681 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 1.5622 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9262 1.5650 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 1.4547 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 0.1227 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8058 1.7483 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3885 0.4138 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3994 2.1168 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4110 2.6607 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2699 1.3447 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1761 0.8474 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7932 2.7762 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2535 1.3841 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 -2.0462 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3490 -2.8902 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6709 -1.9489 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1602 -1.5921 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 0.1341 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7148 -1.0333 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 -0.9993 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8188 -2.4380 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2709 -1.4384 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6438 -0.6488 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1428 -1.1168 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -2.2236 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2868 0.8724 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 83 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 24 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 26 1 0 0 0 0
17 30 1 0 0 0 0
17 31 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 27 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 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
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 25 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 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
4.3 InChlKey
BFNSRKHIVITRJP-VJBYBJRLSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)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 |
| 倒卵叶伏石蕨 |
Obovateleaf Lemmaphyllum |
Lemmaphyllum microphyllum var. obovatum |
7. 相关靶点
8. 相关疾病
