3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-0.1365 2.6765 -2.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 3.3052 -0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 2.4621 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 -1.5009 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 2.9180 1.9321 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 -3.0658 -1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9685 -4.9161 0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7659 -2.7834 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 -2.0888 1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 1.3641 -0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7924 2.3931 -1.6999 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7751 0.8805 -0.0087 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2441 3.5736 -0.9059 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4697 2.2979 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1435 2.1492 -3.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 3.6854 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 1.9377 -0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4792 0.2159 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 0.6665 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2529 -0.4554 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0989 1.8388 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9586 0.2455 2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 1.0695 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 2.7703 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3652 0.9781 2.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 -2.7756 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 -3.7796 0.3782 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0429 2.8985 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 -4.2660 -0.2747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3018 -5.3994 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 1.8239 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 -5.9957 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0090 -3.2186 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 0.5158 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 -0.5589 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8081 -1.8618 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3368 4.5046 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5196 1.8956 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8351 2.8277 -3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 1.1339 -3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 3.9354 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 4.4672 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 1.7650 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 -0.3825 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 0.5852 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7974 -0.4231 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8526 -0.0414 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 1.6161 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 -0.5964 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 -0.4800 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 2.4248 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1707 -0.8132 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 0.3498 3.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1453 1.3248 3.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1890 1.5859 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7129 -0.0587 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9323 -3.4020 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3284 3.8732 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8242 -4.7045 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7249 -5.0132 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 -6.1262 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7894 1.9319 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 -6.7216 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -6.4849 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4409 -2.7338 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3697 -2.4656 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 -3.6815 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5056 0.4028 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2169 -0.5038 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5192 -3.6718 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 24 2 0 0 0 0
6 26 2 0 0 0 0
7 27 1 0 0 0 0
7 32 1 0 0 0 0
8 36 1 0 0 0 0
8 70 1 0 0 0 0
9 36 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 31 2 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 34 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 35 2 0 0 0 0
34 68 1 0 0 0 0
35 36 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4Z)-6-[(1S,2S,7S,9R,11R,12R)-1,5-dimethyl-2-[[(2R,3S)-3-methyloxolane-2-carbonyl]oxymethyl]spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl]oxy-6-oxohexa-2,4-dienoic acid
4.2 InChl
InChI=1S/C27H34O9/c1-16-8-10-26(14-33-24(31)23-17(2)9-11-32-23)19(12-16)35-20-13-18(25(26,3)27(20)15-34-27)36-22(30)7-5-4-6-21(28)29/h4-7,12,17-20,23H,8-11,13-15H2,1-3H3,(H,28,29)/b6-4+,7-5-/t17-,18+,19-,20+,23+,25+,26-,27+/m0/s1
4.3 InChlKey
ZGZAOYZUEHISIZ-RTLDVXAHSA-N
4.4 Canonical SMILES
C[C@H]1CCO[C@H]1C(=O)OC[C@@]23CCC(=C[C@@H]2O[C@@H]4C[C@H]([C@]3([C@@]45CO5)C)OC(=O)/C=C\C=C\C(=O)O)C
4.5 lsomeric SMILES
-
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
