3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-6.1622 -2.0505 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 2.6755 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2617 1.0631 -2.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 0.9811 -0.0753 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6021 0.8467 0.6596 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5176 -0.4574 -0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4721 -0.2151 -0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0223 -0.4787 -0.5232 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9054 -0.2909 0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7605 0.5116 0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6068 1.0768 0.3427 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7777 2.0090 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 -1.5043 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3632 2.2169 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7751 -1.5831 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 1.9433 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 2.1246 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2686 0.1961 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 -1.2449 -0.1855 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7582 -1.7905 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6567 1.5302 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 0.3923 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 0.7329 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 -0.6676 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 -0.2477 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 -1.3057 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 1.5765 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0368 0.9462 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9610 0.4179 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8030 -2.6785 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -3.6610 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8264 -3.0647 1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 -0.7891 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5297 0.1157 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 -0.5568 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 0.2304 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 3.0318 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7431 1.8510 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 -1.2977 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 -2.4958 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 2.8998 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3584 2.7126 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 -2.0636 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 -2.2458 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 2.6064 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4212 2.3247 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3031 3.1167 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9028 1.8843 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 -1.1760 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 -2.2129 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 -2.5473 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1494 0.8330 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6029 1.7862 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0961 2.4670 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 -0.5858 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3906 0.3214 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 1.1079 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9902 0.6712 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7903 1.4423 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9756 -0.5814 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8170 -1.2761 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3308 0.8052 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4429 -0.6827 -2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1612 -0.7241 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0323 2.0254 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6410 0.7800 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0836 0.6206 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9055 1.4683 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0189 0.1348 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 -0.1904 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 -3.7882 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3190 -4.6451 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 -3.3339 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6806 3.0128 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 -4.1107 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 -2.3613 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 27 1 0 0 0 0
2 74 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 26 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 24 1 0 0 0 0
19 30 1 0 0 0 0
19 49 1 0 0 0 0
20 26 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
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
23 24 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
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,8R,9R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
4.2 InChl
InChI=1S/C29H44O3/c1-17(2)18-10-13-29(24(31)32)15-14-27(6)19(23(18)29)8-9-21-26(5)16-22(30)25(3,4)20(26)11-12-28(21,27)7/h18-21,23H,1,8-16H2,2-7H3,(H,31,32)/t18-,19+,20-,21+,23+,26-,27+,28+,29-/m0/s1
4.3 InChlKey
NUDCZUBEFGYVSS-RSICVRGJSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(=O)C5(C)C)C)C)C(=O)O
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC(=O)C5(C)C)C)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
