3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-5.6237 1.8166 -1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6036 -0.5877 -1.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 2.8178 -0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 -3.0646 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3073 -0.9373 -1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 2.2887 -0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 -0.4458 0.4881 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1829 0.9075 0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4152 -0.4237 0.8012 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2187 0.8587 0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9038 2.0682 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 -1.6113 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 2.1703 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3640 0.8464 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 -0.3888 1.2150 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1926 -1.7218 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -1.6985 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 0.7463 -1.1226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5828 -0.7040 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 1.2012 2.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 -1.8187 -1.0016 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4587 1.0242 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4804 -0.5587 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5271 -0.5443 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9879 1.8381 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 -0.2173 2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5783 -3.0676 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1229 0.5265 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 1.8095 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2596 -1.7488 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3878 0.4024 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5162 -1.8786 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0802 -0.8022 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0486 1.5158 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4405 -0.6182 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 -0.4129 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7478 1.9870 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 3.0338 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5790 -2.5768 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 -1.5464 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5372 2.5807 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8133 2.9535 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0553 -1.7856 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6029 -2.6132 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 -2.4846 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5014 -2.0858 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 0.8059 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 -0.5566 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 -1.7377 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -0.0479 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 2.0849 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4215 1.3930 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 0.3795 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8911 -1.8946 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1550 1.0546 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9953 1.9580 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1762 0.2054 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 2.7311 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 0.7908 2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 -0.4102 3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3145 -0.9202 3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0095 -3.9714 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4609 -3.0341 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9313 -3.1607 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8307 1.7599 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 -2.5998 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7353 1.1144 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3813 2.1346 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 -3.6956 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2760 2.9744 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7444 -1.5041 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2401 0.2043 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2609 -0.3282 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 65 1 0 0 0 0
2 23 2 0 0 0 0
3 29 2 0 0 0 0
4 32 1 0 0 0 0
4 69 1 0 0 0 0
5 33 1 0 0 0 0
5 35 1 0 0 0 0
6 34 1 0 0 0 0
6 70 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 25 2 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 26 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 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
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
24 28 1 0 0 0 0
24 30 2 0 0 0 0
25 29 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
30 32 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 33 2 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4S,4aR,6aR,6aS,14aS,14bS)-4,11-dihydroxy-9-(hydroxymethyl)-10-methoxy-2,4a,6a,6a,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione
4.2 InChl
InChI=1S/C29H38O6/c1-15-11-20-27(3,25(34)23(15)33)8-10-29(5)21-13-18(31)22-16(14-30)24(35-6)19(32)12-17(22)26(21,2)7-9-28(20,29)4/h12-13,15,20,25,30,32,34H,7-11,14H2,1-6H3/t15-,20-,25-,26+,27-,28+,29-/m1/s1
4.3 InChlKey
IZDJSAJVSZKIGM-YYFDBVFDSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC(=O)C5=C(C(=C(C=C54)O)OC)CO)C)C)C)([C@@H](C1=O)O)C
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
