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
6.6439 -1.9284 -0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 -3.0368 -1.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 0.0849 0.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6330 1.3934 0.2460 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0164 0.4340 0.7578 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6617 1.4379 -0.2617 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8815 1.0671 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2313 2.0290 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8859 -0.5291 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 2.4844 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9727 -0.2421 0.7987 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9572 -0.7748 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4435 0.0489 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 0.3086 -0.5496 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3499 0.7011 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8945 -1.3606 -0.0222 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6068 -0.8564 1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3022 -0.9691 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7071 1.9885 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 -0.2895 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 2.4507 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0651 -0.0522 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2218 1.7955 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 2.2618 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2746 -1.7629 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 -1.5833 -0.6850 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7465 -2.1043 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5424 0.4333 2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2230 -2.4880 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1071 -2.0115 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9966 0.6578 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 0.4118 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 0.9777 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 1.3462 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6609 2.9184 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 -1.4533 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 0.1479 2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 3.3757 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0480 2.8590 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3987 -1.5959 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6058 -0.4157 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 -0.2012 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6134 0.1933 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8338 1.4338 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6758 -1.8783 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 -0.8861 2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 -0.6952 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 -1.1161 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 -1.9504 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 1.8329 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 3.0354 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2425 0.2624 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8732 -0.7372 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1401 2.1375 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 3.4037 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 2.6713 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6340 2.2141 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6413 2.3970 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4905 1.6292 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3056 2.8927 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2920 2.9222 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6861 -2.2850 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 -2.1816 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7302 -2.1110 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3631 -1.7703 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8574 -3.1970 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5232 1.5252 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 0.1658 2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 0.1239 2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8067 -3.2740 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 -2.1140 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7959 -2.8629 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 -1.2925 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8719 -2.3585 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0745 0.1759 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7265 1.7065 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0287 0.6703 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5310 1.5018 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9062 -0.0049 -3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5745 0.0967 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8765 -1.8859 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6305 -3.7683 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 81 1 0 0 0 0
2 29 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 9 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 24 1 0 0 0 0
7 13 2 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 17 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 13 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 42 1 0 0 0 0
15 20 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 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
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 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
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H50O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h22-24,31-32H,8-19H2,1-7H3/t22-,23+,24-,26+,27+,28+,29+,30-/m0/s1
4.3 InChlKey
ZTFHGNGMNAIRAI-QWNCWLTKSA-N
4.4 Canonical SMILES
CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)CO
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
