3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
0.3000 -1.8774 0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 1.8134 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7746 -2.6097 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 -4.4446 -0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6964 1.2313 -0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2974 -0.9836 -0.6254 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3937 -1.3877 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4439 -0.2996 0.1832 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1924 -0.1619 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5582 -2.1625 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 -1.1045 1.4670 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9701 -1.8747 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7095 0.3495 0.9242 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1871 0.9916 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1659 -2.6762 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9397 -1.2808 -3.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 1.2238 1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 1.7452 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 1.0341 0.9289 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1471 -1.1758 2.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 0.0565 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1915 1.4826 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5150 -1.3114 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6832 2.3045 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 0.5002 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5128 -2.1998 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 2.2375 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 3.5304 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -0.3893 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 -1.7386 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 -3.6228 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 3.3963 -2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 4.6891 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 4.6221 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4531 0.0927 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 -0.2812 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9377 -1.0111 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2799 -0.2767 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9761 0.7669 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 -2.5209 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 -3.0054 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7901 -2.8671 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 -1.4076 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 0.2723 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5529 -3.5511 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0488 -2.7113 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5239 -2.7993 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2380 -2.0840 -3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 -0.3304 -3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7874 -1.3477 -3.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 0.6767 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 2.0765 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 2.7947 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5803 1.7938 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 1.3234 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8610 -0.7076 3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 -2.2199 3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 -0.7017 3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1373 0.9593 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0902 2.4219 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2199 1.2957 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1455 3.6142 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 -3.9641 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 3.3432 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1028 5.6448 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3899 1.9442 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6517 5.5244 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2819 -0.6121 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4461 -2.1454 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 25 1 0 0 0 0
2 66 1 0 0 0 0
3 30 1 0 0 0 0
3 69 1 0 0 0 0
4 31 2 0 0 0 0
5 35 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 22 2 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
27 61 1 0 0 0 0
28 33 2 0 0 0 0
28 62 1 0 0 0 0
29 30 2 0 0 0 0
29 35 1 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 65 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,7S,11S,12R)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadeca-13,15,17-triene-15,17-dicarbaldehyde
4.2 InChl
InChI=1S/C30H34O5/c1-17-10-11-23-24(18-8-6-5-7-9-18)25-27(34)20(15-31)26(33)21(16-32)28(25)35-30(23,4)13-12-22-19(17)14-29(22,2)3/h5-9,15-16,19,22-24,33-34H,1,10-14H2,2-4H3/t19-,22-,23+,24+,30-/m1/s1
4.3 InChlKey
NSFVENNIBGTQJE-XRXODSDBSA-N
4.4 Canonical SMILES
CC1(CC2C1CCC3(C(CCC2=C)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1[C@@H](C4=C(C(=C(C(=C4O2)C=O)O)C=O)O)C5=CC=CC=C5
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
