3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-4.9878 1.8443 -1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1647 2.9305 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8051 -0.7969 -1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -2.7982 0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 -1.4013 2.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 -1.0433 -0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0891 0.2285 0.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6466 0.0906 0.8814 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1030 -0.5772 -0.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3300 -0.5091 -0.4044 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2283 -1.6999 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 0.3236 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 -1.8717 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9033 -0.4612 -0.4479 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3705 0.5435 0.2591 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2577 0.8652 1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2346 1.5160 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9724 -1.8262 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1440 -0.7437 -0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1498 -2.1138 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 -1.5128 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3705 0.9957 -0.1529 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2113 0.9222 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 1.5669 1.1325 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9172 -0.7425 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 0.2335 -1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8197 1.7557 -0.6184 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5910 -0.4380 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3291 2.0715 -0.3765 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3988 -0.8437 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5854 -1.4477 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1447 0.8265 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 -1.6551 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 3.0236 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9515 2.7445 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0677 0.9686 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 0.1618 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8166 -2.6763 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2144 -1.0938 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 -2.3062 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8274 -2.6080 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 0.8127 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 0.3348 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 1.8925 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 2.2112 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 1.9228 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 -2.3826 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0026 -2.5212 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 -3.0719 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 -1.8092 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0650 -2.3509 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9404 -2.4560 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 -0.9363 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4635 1.0594 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 1.5275 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1690 1.0380 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0557 -1.8061 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1181 -0.6547 2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8110 -0.4164 2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 1.0803 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 0.6495 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 -0.3937 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7022 1.4832 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6153 -0.2996 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2859 -1.2614 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4183 2.7838 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1255 -1.8691 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0105 -0.1850 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2771 -2.4792 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3721 -1.2381 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6781 -1.4138 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1262 0.7101 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 0.9521 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 3.3334 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3525 3.8585 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9390 2.8719 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6684 1.7624 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8747 3.4149 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4286 3.6698 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9986 3.0050 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9218 2.0839 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1137 -1.0402 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0180 -3.4018 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 77 1 0 0 0 0
2 24 1 0 0 0 0
2 78 1 0 0 0 0
3 30 1 0 0 0 0
3 82 1 0 0 0 0
4 33 1 0 0 0 0
4 83 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 23 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 42 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 24 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
19 33 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 34 1 0 0 0 0
27 63 1 0 0 0 0
28 32 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 32 1 0 0 0 0
29 35 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24-,26+,27+,28-,29-,30+/m1/s1
4.3 InChlKey
JXSVIVRDWWRQRT-SVOQGVCWSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
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
