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
3.7167 -3.2060 -0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9863 1.3620 -0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 -0.4360 2.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1463 -0.6011 -2.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 -0.8436 0.3472 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3061 0.5767 0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8642 0.6258 0.7525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8464 -0.6863 -0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5883 -0.3807 -0.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5271 -1.8246 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 0.4520 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 0.4964 0.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0062 -1.8005 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 -0.8939 0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1609 -0.3026 -0.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6367 -2.0253 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 1.5703 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3923 2.0584 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1135 -1.9151 -0.6679 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4499 -1.4341 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 1.4344 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5756 1.1782 -0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1547 0.3433 2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7140 -0.3267 -1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9141 2.1773 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 1.3484 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3424 -0.7844 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 1.7067 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9516 0.5989 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 -1.3816 1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 -1.1488 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8484 -0.8709 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7625 1.8986 -2.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3335 3.0346 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 0.9539 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 -0.0583 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 -2.8514 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4981 -1.5936 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 1.0507 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 -2.5117 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 -2.1881 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 -2.7811 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 -2.4586 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 1.4714 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7219 2.5953 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 2.3783 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9946 2.7783 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 -1.6393 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1624 -2.4902 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 -0.9045 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 -1.4204 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 2.2182 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3057 1.4874 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0537 0.8500 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3065 -0.7154 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 0.6994 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -0.1544 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 -1.1371 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 0.5827 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3232 2.0821 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1904 3.1947 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5134 0.7941 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 2.2658 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3624 -0.9924 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9852 -1.5467 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0081 0.8295 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9958 0.5831 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4615 -2.3515 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 -1.4563 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7829 -1.1089 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4199 -2.2052 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4609 -1.8625 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7348 -0.2291 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9277 -0.9885 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4508 -3.6004 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8139 2.2043 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7125 0.9730 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2163 2.6711 -2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3911 3.3012 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8358 3.8577 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9011 2.9740 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2322 1.2767 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7619 -0.7436 3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8100 -0.0069 -3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 75 1 0 0 0 0
2 22 1 0 0 0 0
2 82 1 0 0 0 0
3 30 1 0 0 0 0
3 83 1 0 0 0 0
4 31 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 23 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
10 13 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 14 1 0 0 0 0
12 26 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
14 30 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 25 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
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
23 54 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
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 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
29 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
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
4.2 InChl
InChI=1S/C30H50O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21+,22+,23-,24-,26-,27-,28+,29+,30+/m0/s1
4.3 InChlKey
IACGAAXNDKIGSX-FMGQVEPTSA-N
4.4 Canonical SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)O)C)CO)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)CO)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
