3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 92 0 1 0 0 0 0 0999 V2000
1.4026 -0.3724 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 0.7707 1.8812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7693 -0.1929 0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 2.9645 -2.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7170 2.3374 -3.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 2.4615 2.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 1.1979 3.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9566 -1.2010 -1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 -3.6778 -0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 0.8264 -0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4554 2.0997 0.1826 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7632 1.8423 0.9711 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8777 1.2312 0.0861 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2835 0.8442 -1.8749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2741 0.7502 -1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6303 1.4746 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 -0.3397 0.9913 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9193 2.0810 -1.6067 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3553 2.5364 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -0.5155 -2.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 2.7752 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2403 1.6652 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 -0.2030 -2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9292 2.8531 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5592 -1.6314 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 1.6399 -2.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 0.2569 -3.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5655 3.1165 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8131 3.3427 1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 0.8062 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 -2.8431 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 -0.4201 -4.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 -3.4473 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 -3.3594 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5276 -4.5677 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 -4.4800 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 1.4130 3.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7680 -5.0839 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9767 0.5718 3.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9636 -0.5579 2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4709 -0.3603 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4446 -1.8012 2.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4592 -1.4062 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 -2.8469 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9401 -2.6495 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4686 0.0986 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6374 2.9708 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0573 2.7265 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 1.4999 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 0.3535 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 1.0752 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5997 2.5522 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 2.6747 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3698 -0.4243 -3.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -0.8852 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 -1.2846 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 3.7987 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5989 2.2463 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 -1.2273 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 -1.6394 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -1.7022 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 3.7753 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 3.3709 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8389 3.7683 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5480 3.3667 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2147 4.3283 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 3.4842 2.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9192 -0.2467 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1066 1.1476 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 -0.4388 -4.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 -1.4544 -4.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 0.1030 -5.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4868 -3.0556 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7942 -2.8984 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6144 -5.0376 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -4.8818 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8208 -5.9561 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 0.1824 4.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8550 1.2128 2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8594 0.6277 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0444 -1.9663 3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 -3.8099 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5248 -4.4580 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3404 0.3345 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 0.8653 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8109 0.0860 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 62 1 0 0 0 0
5 26 2 0 0 0 0
6 29 1 0 0 0 0
6 37 1 0 0 0 0
7 37 2 0 0 0 0
8 43 1 0 0 0 0
8 46 1 0 0 0 0
9 45 1 0 0 0 0
9 83 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 49 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
18 26 1 0 0 0 0
19 24 2 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 28 1 0 0 0 0
22 30 2 0 0 0 0
23 27 2 0 0 0 0
23 59 1 0 0 0 0
24 29 1 0 0 0 0
25 31 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
27 32 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 35 1 0 0 0 0
33 73 1 0 0 0 0
34 36 2 0 0 0 0
34 74 1 0 0 0 0
35 38 2 0 0 0 0
35 75 1 0 0 0 0
36 38 1 0 0 0 0
36 76 1 0 0 0 0
37 39 1 0 0 0 0
38 77 1 0 0 0 0
39 40 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 80 1 0 0 0 0
42 44 2 0 0 0 0
42 81 1 0 0 0 0
43 45 2 0 0 0 0
44 45 1 0 0 0 0
44 82 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
4.2 InChl
InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
4.3 InChlKey
DSDNAKHZNJAGHN-MXTYGGKSSA-N
4.4 Canonical SMILES
CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=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
