3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 97 0 1 0 0 0 0 0999 V2000
4.7903 -0.7621 -0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3315 0.5436 -2.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7399 -0.5453 0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5352 -1.3913 1.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1353 0.2344 2.3525 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3053 0.0599 -1.9671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9058 -0.8726 0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7907 0.4266 0.5828 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5400 -0.4727 -0.3238 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3483 0.2718 0.8875 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9647 -1.0050 0.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6827 -2.0173 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0844 0.8324 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 1.1649 -0.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9821 -1.5780 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 -0.0286 -0.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5048 -1.6305 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0517 1.4674 1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4190 -0.8208 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0655 1.5721 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 -1.2878 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5411 -1.4145 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 1.6482 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8356 -0.2210 -1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 2.4829 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6264 0.1923 2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8706 0.3091 -0.6543 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5311 2.8158 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4688 1.5130 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4850 0.4219 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4660 1.6013 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4770 -0.6668 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8574 -2.0429 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 -0.3540 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4438 3.2530 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1151 3.9954 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0357 -0.5881 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0369 -1.3199 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7784 -1.4495 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1199 -1.7810 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2621 -2.5561 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7869 0.8603 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0536 -1.7916 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9433 -2.7993 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 -2.5389 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 1.3294 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3922 -2.4774 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7931 -0.8646 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1503 -2.5050 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6251 -1.9646 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0769 1.1991 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 2.4450 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9611 1.7757 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4372 2.4552 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 -2.1635 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 -1.1422 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0959 -2.4146 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4212 -1.5347 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8341 -0.7762 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 2.5487 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 -0.0024 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 -1.0920 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 0.6311 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 2.4532 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 3.3184 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2564 1.0763 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6950 0.1352 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 -0.6910 2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 0.4129 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9261 2.4674 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6109 1.3431 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7076 1.4461 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4275 1.8433 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3403 0.2277 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4871 -1.5409 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9072 -1.9993 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2930 -2.1110 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7202 -2.9751 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 3.5148 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 2.4724 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 4.1355 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4760 4.8821 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 3.7460 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1119 4.2680 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4017 -0.4684 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 -1.6154 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1164 -2.2981 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6985 -1.5935 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 -0.5401 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2067 -1.6118 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4138 -3.4706 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1043 -2.8538 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1792 -1.9617 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 37 1 0 0 0 0
2 30 2 0 0 0 0
3 32 1 0 0 0 0
3 85 1 0 0 0 0
4 34 1 0 0 0 0
4 86 1 0 0 0 0
5 34 2 0 0 0 0
6 37 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 23 2 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 21 1 0 0 0 0
16 27 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 23 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 30 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 29 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 31 1 0 0 0 0
27 69 1 0 0 0 0
28 31 1 0 0 0 0
28 35 1 0 0 0 0
28 36 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
40 41 1 0 0 0 0
40 90 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,6aR,6aS,6bR,9S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C35H52O6/c1-9-21(2)28(38)41-27-19-30(3,4)18-23-22-10-11-25-31(5)14-13-26(37)32(6,20-36)24(31)12-15-34(25,8)33(22,7)16-17-35(23,27)29(39)40/h9-10,23-25,27,36H,11-20H2,1-8H3,(H,39,40)/b21-9+/t23-,24?,25-,27-,31+,32-,33-,34-,35+/m1/s1
4.3 InChlKey
NZQARWYKOBSGNY-SBVVXQNQSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C)C(=O)O)(C)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]1CC(C[C@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)C)C(=O)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
