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
6.5825 -1.7393 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3820 2.0736 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4149 0.9136 0.1780 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0210 -0.5324 0.3541 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5924 -0.6417 0.6161 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1014 0.7738 -0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3091 0.2129 -0.4942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3220 1.7476 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9207 -0.2417 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 1.6746 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8683 0.0353 -0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4516 -0.2092 0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0874 1.2109 0.2593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8129 2.1599 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 -1.3791 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 -2.1305 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3097 2.0983 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 1.6614 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3224 -1.1805 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1779 -1.4866 -0.7354 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9905 -0.2232 2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 -2.3459 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 0.2580 -1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0511 -1.1620 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5662 1.1301 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5661 -1.4112 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2473 -0.1734 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6583 0.6901 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3779 0.7110 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0720 1.8690 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7614 -2.6216 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2318 -1.7422 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 -1.0135 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 -0.1888 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 2.7997 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2155 1.4060 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3259 2.2804 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 2.1572 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7715 -0.6134 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3392 2.8143 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 2.6748 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3836 -1.1742 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 -2.4420 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -2.5290 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 -2.7434 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7142 3.1190 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4597 1.7435 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1343 2.7239 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3813 1.2440 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 1.6525 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 -1.8752 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8026 -1.8396 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 0.8390 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2142 -0.4470 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 -0.7596 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 -2.1672 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7306 -3.4035 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6213 0.9795 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5592 -0.6956 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 0.0950 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9148 -0.7299 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5134 -2.1189 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6168 1.2098 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1405 1.9818 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2283 -0.2451 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3080 -0.1364 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7374 0.5763 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4358 0.2815 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4450 0.5139 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 0.3215 -2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2581 1.7978 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4229 2.9061 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 1.3324 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0715 1.8753 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2787 -2.4622 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8253 -2.8088 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3346 -3.5319 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2947 -1.9762 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1598 -0.9009 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7552 -2.6088 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9175 -1.6358 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8927 2.4786 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 81 1 0 0 0 0
2 28 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 19 2 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
16 45 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
20 22 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
26 32 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 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,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1
4.3 InChlKey
NTWLPZMPTFQYQI-FLZFTVBESA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(CC2)(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
7. 相关靶点
8. 相关疾病
