3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-1.4837 1.5379 -0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 3.2656 1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 -2.7680 0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2818 0.3074 2.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 -0.7231 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1546 -0.7117 -2.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 -1.3145 -1.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 -0.0931 1.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9342 0.8953 1.0981 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2905 0.2046 1.2946 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4212 0.9165 0.9050 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5546 -0.7459 0.0729 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4681 1.9281 2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 2.0445 1.8737 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0180 -0.9847 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 -1.7012 -0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9819 -1.4200 0.1449 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4103 1.2520 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -0.9529 2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7943 0.6181 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 0.3327 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -0.2924 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 2.9212 -0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1594 -2.4053 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2468 -2.2157 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9404 3.7607 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4969 -0.2172 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0195 -0.0690 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2522 -1.9976 -1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2190 -0.9119 -1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 3.4421 -2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 4.2633 -3.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5160 -1.2526 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8385 -1.7455 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7268 -2.3229 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0396 -2.8446 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0073 1.4360 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 -0.3816 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 -0.0830 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6560 1.5626 3.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9844 2.8857 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5838 2.0324 2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8152 -1.7328 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 -0.3794 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 -2.1603 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2554 1.8469 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 1.9521 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -0.3557 3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -1.7121 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -1.4805 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 0.0536 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 1.4150 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8015 3.1095 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 -1.9953 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 -3.3472 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2156 -2.6729 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 -3.0474 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 -3.3623 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 4.8253 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 3.5748 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6404 0.5877 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8974 -1.0209 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7208 0.7455 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3886 -2.6146 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3923 3.6437 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 2.3795 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 4.0572 -3.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 4.0210 -4.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 5.3349 -3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3467 -0.9025 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6312 -2.5147 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2047 -3.1391 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9336 -1.5551 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6021 -2.0438 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8653 -3.6404 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6602 -3.2522 -1.5472 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 14 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 58 1 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 33 1 0 0 0 0
6 30 2 0 0 0 0
7 33 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 27 1 0 0 0 0
22 28 2 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 29 2 0 0 0 0
25 57 1 0 0 0 0
26 31 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 36 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate
4.2 InChl
InChI=1S/C29H40O7/c1-5-7-24(33)34-16-22(32)29-23(35-25(36-29)8-6-2)14-20-19-10-9-17-13-18(30)11-12-27(17,3)26(19)21(31)15-28(20,29)4/h11-13,19-21,23,25-26,31H,5-10,14-16H2,1-4H3/t19-,20-,21-,23+,25?,26+,27-,28-,29+/m0/s1
4.3 InChlKey
SCUCNESXDOIIHK-FAFLPLIVSA-N
4.4 Canonical SMILES
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)COC(=O)CCC)C)O)C
4.5 lsomeric SMILES
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)COC(=O)CCC)C)O)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
