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
-6.5721 1.5610 -0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9085 -1.6988 -1.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0429 -0.1415 0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3377 0.4603 -0.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8353 0.2530 -0.5281 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4319 1.2327 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6230 -0.6123 0.6886 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5267 -1.0579 -0.1503 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0935 -0.6506 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4833 1.2472 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 0.8119 0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3814 0.8401 -1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 -1.9817 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7891 -1.8573 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0236 1.5507 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0678 -0.8498 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 0.5604 0.5164 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7352 -1.2996 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8455 0.4611 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6285 0.3157 -0.7736 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1297 -0.6494 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2255 -1.4489 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0342 1.6491 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8799 1.7316 0.9288 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4023 -0.5950 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7992 -2.1537 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3788 1.3689 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6514 2.9160 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8992 0.8824 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3566 0.5157 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9046 -0.6850 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1634 -1.8933 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3803 -0.7832 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 0.9960 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 2.2955 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 -0.3100 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4393 -1.6763 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 2.2028 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 0.6899 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7833 0.4877 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3010 1.9339 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8344 -2.6900 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 -2.3969 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2215 -2.8609 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8830 -1.3884 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 2.6355 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 1.3140 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3051 0.2429 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3001 -1.0907 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -2.3898 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8936 -0.4757 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2990 1.2332 -2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6866 0.1369 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4622 -0.3581 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 -1.3627 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -1.1127 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 -2.5144 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -1.4053 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3477 1.1866 2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 1.7914 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4482 2.6603 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 2.0565 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4684 -0.3715 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 0.2477 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1885 -1.4721 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4513 -3.0111 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8800 -2.0665 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6421 -2.3883 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9432 2.2435 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5605 0.5970 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 2.2449 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 3.4753 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 3.6434 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 2.6130 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 1.6801 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3144 0.0421 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0026 1.3335 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2552 -1.9806 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5728 -2.8028 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1019 -1.8802 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8802 -1.7807 -1.1499 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,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]-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-HCJSCJCOSA-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
