3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
0.6533 -1.7242 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 1.0602 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7794 -1.4203 -1.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2199 -2.8310 -0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1326 2.1593 -0.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 -0.8787 0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 -3.7336 -0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 0.0070 -0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0511 1.2671 0.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5571 1.3425 0.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9689 -0.5232 0.2953 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1302 0.7928 -1.0162 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3767 -1.1243 -0.6122 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9822 0.5536 0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7156 -0.6925 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 1.5397 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 1.7197 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 1.0228 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0714 0.4285 -1.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 2.8364 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 0.6144 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -1.6842 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8131 0.9898 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 -0.0511 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2831 -0.1067 -1.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2978 -0.0046 -2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8918 2.3943 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8434 2.8288 1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3288 0.0119 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4146 -0.0317 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -3.0399 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8041 -0.1909 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 -3.5318 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3253 2.1318 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6010 -0.9912 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 1.3513 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0427 -1.8911 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6642 -0.8685 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 -1.3560 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 2.4247 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 0.7109 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2134 0.7294 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 1.2833 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5462 -0.3938 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 3.4466 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9927 2.9923 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 3.2550 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 0.5770 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4521 -0.9523 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 0.6547 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4213 -0.3257 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 0.1663 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3455 0.2511 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7663 -0.0367 -3.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3299 -1.0154 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 3.2370 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3442 2.4703 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 2.5475 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9157 2.9730 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 3.6199 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 -0.5027 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1641 -0.4878 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1588 -0.9493 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2663 0.7678 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 -3.3882 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 -3.0004 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5044 -4.6004 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 31 1 0 0 0 0
2 18 1 0 0 0 0
2 30 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 28 2 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 29 2 0 0 0 0
21 48 1 0 0 0 0
23 25 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 32 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
31 33 1 0 0 0 0
32 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
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,8S,10R,11R,12S,15S,17S)-2,7,7,11,15,17-hexamethyl-18-methylidene-5,13,16-trioxo-6,14-dioxatetracyclo[9.8.0.02,8.012,17]nonadec-3-en-10-yl] acetate
4.2 InChl
InChI=1S/C26H34O7/c1-13-11-17-24(6)10-9-19(28)33-23(4,5)16(24)12-18(32-15(3)27)26(17,8)20-22(30)31-14(2)21(29)25(13,20)7/h9-10,14,16-18,20H,1,11-12H2,2-8H3/t14-,16+,17-,18+,20+,24-,25+,26-/m0/s1
4.3 InChlKey
JFYYCQXZVIOBKU-PEDWHANUSA-N
4.4 Canonical SMILES
C[C@H]1C(=O)[C@]2([C@@H](C(=O)O1)[C@@]3([C@@H](C[C@H]4[C@@]([C@@H]3CC2=C)(C=CC(=O)OC4(C)C)C)OC(=O)C)C)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
