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
5.9571 -0.5793 1.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 -2.7586 -0.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9051 1.3977 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 3.1660 0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 1.9193 1.9772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 0.8420 -0.2622 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0591 -0.3271 0.5070 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6391 -0.2258 0.7244 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1523 0.3102 -0.7152 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2968 0.1981 -0.6320 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1819 1.2766 -1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 -0.3083 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 1.4931 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 0.1858 -0.6666 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4255 -0.4214 0.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2661 -0.6889 1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 -1.6501 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 1.4794 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0736 0.8818 -0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1786 2.0953 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4857 1.2542 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4577 -0.9993 0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2194 -0.7246 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 -2.1206 0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0221 0.7410 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0556 -0.8034 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9787 -1.7161 -0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6090 0.7712 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5310 -1.7489 -0.1506 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5036 1.5376 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3145 -0.0467 -2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1073 -0.4844 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8181 2.0174 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 -2.9883 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1293 -2.9752 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9632 -1.1984 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 -0.5813 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 2.1931 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1471 0.5223 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 1.7853 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7939 2.3357 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 -0.5136 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4564 0.0255 2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 -1.6707 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3964 -2.4085 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3326 -1.6714 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 1.6861 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8269 2.4105 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 1.9670 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 2.9904 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 2.3560 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9515 2.1675 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 0.4755 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3194 -1.4234 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7769 -1.1285 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9149 -2.8884 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9557 1.7921 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 0.5902 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 0.5907 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 -0.4807 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 -1.0873 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 -1.7210 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6985 -1.7147 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0233 0.7850 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0447 1.6401 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8518 -1.7776 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2303 1.8378 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2161 2.3447 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8779 -0.9636 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4022 -0.1430 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0082 0.7789 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2029 -0.5041 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8513 -0.4518 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 -3.0766 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7224 -3.8893 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2872 -3.0005 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3691 -1.3489 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 -3.5097 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 -3.0740 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2212 -2.9006 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9022 -3.8971 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2924 2.2525 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 3.9135 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 77 1 0 0 0 0
2 24 1 0 0 0 0
2 78 1 0 0 0 0
3 30 1 0 0 0 0
3 82 1 0 0 0 0
4 33 1 0 0 0 0
4 83 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 23 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 42 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 24 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
19 33 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
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 34 1 0 0 0 0
27 63 1 0 0 0 0
28 32 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 32 1 0 0 0 0
29 35 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
31 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
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20?,21?,22-,23+,24+,26+,27?,28-,29-,30+/m1/s1
4.3 InChlKey
JXSVIVRDWWRQRT-MRWSKXGLSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC([C@@H](C5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)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
