3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
6.6852 0.6840 2.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5914 0.3559 1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6694 -1.6389 0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 0.4823 -0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8861 0.6196 0.0749 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4042 0.8182 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7609 -0.9358 -0.4071 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6697 -0.6365 0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2454 -0.9603 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4492 1.6230 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 0.2172 -0.8298 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4044 1.8601 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5719 -1.9980 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 -1.9357 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 1.5333 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2072 -0.4787 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 -0.1577 -0.6633 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5194 -2.1754 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8944 2.0634 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7211 0.8301 0.8846 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9722 -1.6941 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0224 -0.9644 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1197 0.3146 -2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 0.5372 -1.5805 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5309 -0.4360 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9827 -1.6789 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 0.0164 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 2.0557 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8402 0.2283 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2243 -0.3220 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3174 0.3641 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3808 1.8446 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5644 -0.4357 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 0.0727 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 1.8207 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 -1.2130 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 -0.7031 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 2.5787 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 1.7169 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2109 1.7724 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 2.7652 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 -2.9954 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 -1.8654 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 -2.8034 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 -2.0242 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6204 1.7056 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2764 2.3903 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 0.0805 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4715 -3.0556 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -2.4838 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0440 2.3074 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2382 2.9269 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7694 1.0067 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 -2.0093 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6241 -2.1525 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 -1.9208 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 -0.1838 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -0.8409 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 1.1409 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 0.4986 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3849 -0.5978 -2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7521 0.2985 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6106 -0.3303 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2214 -1.3561 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0512 0.4016 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7068 -1.8617 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7934 -2.6014 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0640 -1.5012 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7687 0.5741 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0803 0.5311 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4546 -1.0465 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 2.4847 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7493 2.5392 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7766 2.3568 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1969 -0.3191 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7623 1.2815 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2929 -1.3984 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5939 2.0524 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4610 2.3724 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1729 2.2936 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4226 -0.1519 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 69 1 0 0 0 0
2 33 1 0 0 0 0
2 81 1 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 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
28 74 1 0 0 0 0
29 30 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 2 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
CYHOTEDWAOHQLA-AKGXXHIGSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/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
