3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
6.6517 2.0120 -1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1255 2.4969 -0.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9115 0.0172 0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7026 -1.8990 0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7447 0.4033 0.1120 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2766 0.5858 0.2885 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 0.9882 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1934 -1.0186 -0.1689 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1845 -0.6444 0.3283 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7273 -1.1884 0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8318 1.3804 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 0.0425 -0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7949 1.7149 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 -2.1109 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5386 -1.9098 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 1.2796 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6272 -0.3219 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5613 -0.4448 0.0953 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0411 -2.3497 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 1.6959 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0112 1.1690 0.0693 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5256 -1.9374 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -1.4463 1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 0.3759 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6922 0.3173 -0.5865 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7857 -0.6261 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6349 -1.2283 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0496 -0.3267 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6365 1.7965 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2442 0.3602 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -0.3263 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5859 0.2168 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6296 1.6122 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7547 -0.6862 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 0.3975 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4969 2.0431 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 -1.1385 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2945 -0.8595 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1318 2.4160 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0132 1.2470 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3483 1.6388 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 2.6886 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7698 -3.0974 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2228 -2.1017 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1554 -2.7841 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4587 -1.8599 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 2.2033 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1895 1.3133 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 -0.3948 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 -2.4823 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1204 -3.3136 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5997 1.0791 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6587 2.7151 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0981 1.2588 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 -2.1227 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 -2.5425 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 -0.7170 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0897 -2.4334 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -1.4446 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 1.2315 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 -0.4633 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 0.6483 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 0.2528 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7721 -0.3093 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0329 -0.1109 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7035 -1.6984 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6603 -1.0466 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4206 -2.2897 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6120 -1.0468 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9236 2.9182 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -1.3826 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 -0.3074 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 2.3266 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5196 2.3468 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5676 1.9241 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2986 1.4171 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1258 0.3162 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6014 -1.3557 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6426 1.9573 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2846 1.6646 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1459 3.3860 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6915 -0.5620 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 70 1 0 0 0 0
2 33 1 0 0 0 0
2 81 1 0 0 0 0
3 34 1 0 0 0 0
3 82 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 20 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 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 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
20 53 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
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 30 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 32 2 0 0 0 0
31 78 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-2-(hydroxymethyl)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
4.2 InChl
InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
YWPLTMNXKKXXII-HJTGRKLOSA-N
4.4 Canonical SMILES
CC(CCC=C(CO)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\CO)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
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
