3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 80 0 1 0 0 0 0 0999 V2000
2.0784 -0.4721 -1.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9791 1.5539 -0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7984 3.5076 -0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1734 -0.6317 1.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -0.2584 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8317 1.3037 0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 -3.6835 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 -2.3318 0.7745 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5675 -2.4914 0.9959 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5681 -2.1247 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 -4.1134 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6349 -4.8487 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5086 -2.3865 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7885 -0.6331 -0.8881 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1344 1.0717 0.3299 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6321 1.1536 -0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4252 -1.4269 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2661 2.0313 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 2.6149 0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2559 -0.0624 -1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9821 2.8907 1.5882 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6091 -0.3496 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2757 0.7311 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3375 -1.4128 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1063 -0.4110 -3.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 2.5234 2.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 -0.2937 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3163 1.6202 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3489 -0.1471 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0790 2.1427 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5224 0.0423 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7677 0.1932 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9484 0.3832 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1128 0.4608 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9757 1.8856 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1259 1.9688 2.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 -1.7886 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9537 -2.0584 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 -2.6037 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5335 -2.6463 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 -4.6100 2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1604 -4.8139 2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 -3.2650 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3117 -5.3947 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7549 -4.5655 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 -5.5413 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4500 -3.1696 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 -0.0462 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1006 0.5202 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 2.7310 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3942 1.5016 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 2.7675 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2546 3.9497 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 1.1116 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0666 -0.6114 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3765 -1.2715 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 -2.3557 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8407 1.4635 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 3.1117 2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6470 2.7335 3.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8116 0.0247 -3.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9410 -0.0382 -3.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0683 -1.4958 -3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5429 4.4093 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2737 -0.2036 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7331 3.1495 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1432 2.1898 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9487 1.4709 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5346 0.0989 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7374 0.1555 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8398 0.5055 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1190 0.0897 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4390 -0.2222 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7305 2.5307 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9968 2.2971 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3587 1.3704 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0238 3.0055 2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1082 1.6029 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 27 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 19 1 0 0 0 0
3 64 1 0 0 0 0
4 22 2 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 17 2 0 0 0 0
13 47 1 0 0 0 0
14 20 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 32 1 0 0 0 0
31 69 1 0 0 0 0
32 33 2 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 36 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3Z,5R,7S,9R,10Z,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4Z)-octa-2,4-dienoate
4.2 InChl
InChI=1S/C30H42O6/c1-8-9-10-11-12-13-26(32)35-25-16-23-22(29(23,6)7)15-19(3)28(34)30(36-21(5)31)17-20(4)27(33)24(30)14-18(25)2/h10-15,20,22-25,27,33H,8-9,16-17H2,1-7H3/b11-10-,13-12+,18-14-,19-15-/t20-,22-,23+,24+,25-,27+,30-/m1/s1
4.3 InChlKey
LVWCGFQTAFKQBI-RZHLITKVSA-N
4.4 Canonical SMILES
CCCC=CC=CC(=O)OC1CC2C(C2(C)C)C=C(C(=O)C3(CC(C(C3C=C1C)O)C)OC(=O)C)C
4.5 lsomeric SMILES
CCC/C=C\C=C\C(=O)O[C@@H]/1C[C@H]2[C@H](C2(C)C)/C=C(\C(=O)[C@]3(C[C@H]([C@@H]([C@@H]3/C=C1/C)O)C)OC(=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
