3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-6.6204 1.3877 0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 -1.0294 1.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7575 -0.3613 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3287 3.2711 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1476 -0.9678 0.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7887 0.4538 0.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3685 0.5445 0.5364 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3656 -0.7396 -0.4789 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0525 -0.3276 -0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0208 -1.8052 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1562 0.1917 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6899 0.1444 0.5046 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2515 -1.3063 0.4354 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5182 -1.7737 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 -0.2222 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0839 -2.1060 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 1.2500 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 2.0423 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -2.0315 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0832 -1.7675 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5217 1.0701 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1204 1.2306 -0.3509 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2749 1.0966 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8154 0.1245 1.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3393 -0.0244 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8080 -1.3044 0.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0189 2.2643 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 1.1171 -0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3296 -0.3385 -0.7881 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8939 -2.0782 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3600 -1.2675 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0342 -0.5258 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4204 1.8939 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2195 1.8944 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 0.9822 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6876 0.0964 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9155 -1.4567 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -2.8498 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0035 0.5499 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0193 -2.3703 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 -2.2752 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -2.5689 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8391 -2.8252 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2345 0.9650 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1841 2.3193 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9847 2.6326 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 2.5073 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 -3.0560 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 -1.5485 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 -1.3325 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -2.8052 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 -1.8412 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1089 1.7125 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 1.4806 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 0.8220 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 2.1148 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2045 0.5786 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8337 0.4476 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8116 -0.9533 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3848 -0.4549 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2950 -0.1108 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1238 1.0464 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1410 -2.3161 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4071 3.2718 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7008 2.2553 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 -0.7265 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 -1.5909 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2880 -3.1002 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8185 -2.1472 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1466 -2.2910 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0909 -1.1964 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4464 -1.1340 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5819 0.1902 -2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1216 -0.4664 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7300 -1.5300 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4800 1.6573 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9016 1.7081 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3017 2.0622 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 2.8635 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 1.3320 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9410 2.3011 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0184 -0.2914 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0357 -1.2853 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7196 3.7521 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 81 1 0 0 0 0
2 26 1 0 0 0 0
2 82 1 0 0 0 0
3 29 1 0 0 0 0
3 83 1 0 0 0 0
4 33 1 0 0 0 0
4 84 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
13 30 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 27 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
23 28 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
4.2 InChl
InChI=1S/C30H50O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)32)9-8-18-19-16-26(3,17-31)23(33)24(34)27(19,4)14-15-29(18,30)6/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1
4.3 InChlKey
CSHFZVTYURMCRK-SUMLXCEESA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@]([C@H]([C@H]5O)O)(C)CO)C)C)C)(C)C)O
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
