3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-0.8738 4.8575 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 -0.9207 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -1.9396 1.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4372 1.7112 0.5889 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9264 0.8614 -0.6222 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0361 -0.7079 -0.4584 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5265 -1.0213 -0.0598 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1621 2.6538 -0.3017 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5456 1.3885 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6022 3.1827 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7987 1.2147 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3851 1.7766 1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 3.7404 -0.4382 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9116 -0.3025 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9590 -2.5286 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 2.2475 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 -1.3674 -1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0075 -1.2543 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 -3.1043 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 -2.8507 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3865 4.2670 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5043 -2.6397 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3945 -3.4064 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3318 -1.3239 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 -0.8869 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 -1.1689 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 -0.7806 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 -0.4555 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1931 -0.7380 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4521 -0.0879 -1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4371 -0.3706 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5667 -0.0455 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 1.1004 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1375 -0.5353 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8039 3.0398 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6421 1.6528 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2905 0.7036 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 3.2053 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 3.8116 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5868 1.5368 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0363 1.6883 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 0.8567 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 2.5081 2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 -0.6401 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9462 -0.5260 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 3.0856 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.4529 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3294 -0.8505 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 -1.2464 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 -2.3395 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 -0.9057 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1958 -2.6600 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7510 -4.1843 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9470 -3.2072 -2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4322 -3.4397 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 3.5103 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 5.1215 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4201 4.6309 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8727 -2.4024 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8408 -3.6577 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9960 -1.9652 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4386 -2.9086 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3730 -3.7421 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9785 -4.3311 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 5.5280 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 -0.3310 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -1.7094 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 -0.4939 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1107 -0.9870 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5545 0.1609 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3051 -0.3374 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5355 0.2397 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 65 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 21 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
29 31 2 0 0 0 0
29 69 1 0 0 0 0
30 32 2 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4R,9S,10R,12S,13R)-13-hydroxy-5,5,13-trimethyl-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C29H40O3/c1-26(2)14-7-15-29(20-32-25(30)11-10-21-8-5-4-6-9-21)23(26)13-17-28-16-12-22(18-24(28)29)27(3,31)19-28/h4-6,8-11,22-24,31H,7,12-20H2,1-3H3/b11-10+/t22-,23+,24+,27+,28+,29-/m0/s1
4.3 InChlKey
YDPXDNLXYLVVBP-WSWVWNCSSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC34C2CC(CC3)C(C4)(C)O)COC(=O)C=CC5=CC=CC=C5)C
4.5 lsomeric SMILES
C[C@]1(C[C@]23CC[C@H]1C[C@H]2[C@@]4(CCCC([C@H]4CC3)(C)C)COC(=O)/C=C/C5=CC=CC=C5)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
