3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
2.5633 -1.2888 -1.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 2.2870 0.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1869 -2.9896 -1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1186 -2.5292 1.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 3.1510 -0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4784 1.6158 -0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 3.3563 1.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8338 -2.0591 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 0.0991 -0.4384 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1125 -0.8818 0.2320 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1802 0.0159 0.4417 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6209 -0.6477 -0.1631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7628 -1.3024 -0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4321 1.5548 -0.5443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4096 -2.3594 0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4577 -0.4165 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 0.8701 0.1028 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9255 -2.4761 0.5145 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0721 1.7628 -0.7929 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0142 1.2983 0.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5058 -1.5201 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9446 -1.0299 -1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 -1.4868 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 1.1187 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1469 2.4205 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 -1.2145 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3889 0.1527 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 2.4987 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0944 -0.6149 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9249 -0.0833 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9436 2.0794 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1439 -2.9406 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7354 -0.9498 -2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 0.3867 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 1.1134 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2913 -3.4257 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 1.5782 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8786 1.1935 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 -1.3757 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3746 -2.5818 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -0.7534 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2894 -0.5384 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8749 -2.1083 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5857 -2.4781 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8524 -0.7669 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4807 -1.3719 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9844 -2.9183 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0206 -2.8509 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1305 3.3401 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4569 0.3396 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0576 2.3930 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1023 2.5482 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 2.8130 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6328 3.2180 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 47 1 0 0 0 0
4 18 1 0 0 0 0
4 48 1 0 0 0 0
5 19 1 0 0 0 0
5 49 1 0 0 0 0
6 20 1 0 0 0 0
6 51 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
26 27 1 0 0 0 0
27 50 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3R,6S,7R,8S,13S,14R,15R,16S,17S)-3,7,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
4.2 InChl
InChI=1S/C20H26O8/c1-7-4-8(21)5-18(2)9(7)10(22)16-20-6-27-19(3,15(25)11(23)13(18)20)14(20)12(24)17(26)28-16/h4,9-16,22-25H,5-6H2,1-3H3/t9-,10-,11-,12-,13-,14-,15+,16-,18+,19+,20-/m1/s1
4.3 InChlKey
BTMQZYLHKCMAJQ-KYDRXVMTSA-N
4.4 Canonical SMILES
CC1=CC(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@H]4[C@H](C(=O)O3)O)(OC5)C)O)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
