3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-0.6766 -1.3679 -1.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8946 0.1116 1.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2391 0.0493 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5517 -2.4512 0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -0.4132 2.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2466 -0.3496 -0.6203 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5373 1.0128 -0.7709 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7443 -0.1986 -0.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8271 1.0113 -0.0376 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4152 -1.5483 -0.1130 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0415 -1.4523 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 -0.3831 -0.7538 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0242 0.2571 0.4521 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7273 2.2291 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1558 1.7638 0.0929 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3624 2.1875 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0748 -0.3766 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4295 0.8726 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8256 2.1721 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1861 -0.4123 -2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4317 -1.6398 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2678 -0.5083 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 2.6339 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4095 0.8612 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4035 -1.6639 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2517 -1.9905 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9695 -0.4066 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 1.1983 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 0.9986 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9016 -2.3660 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0949 -1.4614 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 -2.3657 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6976 2.5335 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4000 3.0876 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 1.9002 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 3.1376 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 2.1793 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 -0.3752 -2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7192 0.4201 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 -1.3228 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9324 2.2967 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3323 3.0303 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 0.3670 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 -1.3677 -2.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 -0.2735 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 -2.5987 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7685 2.2789 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 3.6673 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1490 2.6547 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7230 0.3893 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 1.7776 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 -2.5990 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8691 -2.5459 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 -2.2006 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0893 -2.3590 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 50 1 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 55 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 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 17 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 23 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 2 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 27 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
4.2 InChl
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19+,20+,21+,22-/m1/s1
4.3 InChlKey
GBDXNHBVYAMODG-QDBZYVRYSA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C35C(O5)CC2(C1(C(=O)CO)O)C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CO)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
