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
6.8065 1.2433 1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 -0.9831 -0.2961 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5260 0.3219 0.1457 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8213 -0.7812 -0.0784 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4624 0.4971 -0.7448 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0748 0.1368 -0.1851 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9016 0.6635 -0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6953 -1.2157 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9292 1.5390 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 -0.5940 -0.1807 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5805 1.7318 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2480 -2.1908 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 -2.0287 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 -2.1142 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 -1.8577 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 1.3851 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9796 -1.3478 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 0.6651 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 -0.3276 0.7952 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6470 1.9611 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8640 -0.9057 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 0.4443 -2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4395 1.2582 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9655 -0.0526 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2930 -2.0825 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8059 0.9901 0.4582 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3916 -0.8632 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 2.1849 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0855 -1.4823 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0991 2.4578 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8355 1.3472 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9240 -0.6274 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 0.1097 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6899 0.7790 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 2.4678 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 1.4636 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 2.5992 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7459 2.0195 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 -2.3384 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1564 -3.1164 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 -2.2565 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2424 -2.9162 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0688 -3.1392 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 -1.8071 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 -1.8255 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -2.7638 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7020 1.6228 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 2.2573 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 -0.5213 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 -2.1853 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 -1.6556 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 0.5079 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5789 1.7219 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0205 0.1037 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6646 -0.2198 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9942 2.8326 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9720 1.9467 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 -0.3924 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3104 -1.8396 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 0.9027 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 1.0050 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -0.5701 -2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5009 -0.6495 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7121 0.1603 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5389 -2.6864 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0222 -2.8023 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8050 -1.4843 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3225 0.8985 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 -1.1626 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8995 0.0026 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 -1.6919 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4029 3.0789 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 2.4110 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6553 -1.6025 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8086 -1.2962 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6000 -2.4330 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7420 3.4098 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1894 2.4353 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8737 2.4515 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9222 1.2743 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 2.3016 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3820 0.5534 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2659 2.0627 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 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 12 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 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 23 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
19 55 1 0 0 0 0
20 28 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
23 31 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
25 67 1 0 0 0 0
26 28 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
27 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
(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
4.3 InChlKey
XCDQFROEGGNAER-VYFOYESCSA-N
4.4 Canonical SMILES
CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O
4.5 lsomeric SMILES
C[C@H]1[C@@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O
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
