3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
6.9908 1.4247 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5490 -2.6019 -1.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3050 -1.0596 -2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -1.0022 0.1604 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9189 0.2243 -0.7462 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3478 0.2818 -0.4642 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6125 -0.2948 0.5667 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8103 -0.5926 0.7151 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5625 -1.5607 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1795 -0.1727 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0506 -1.6726 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4255 1.6755 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5040 0.7981 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 0.3128 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 -1.8747 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5723 1.2956 0.2854 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5502 -2.1258 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 -0.6212 -1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9459 1.8238 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9616 0.8661 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8075 -0.7252 0.1900 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7249 0.2043 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 0.5493 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -1.6076 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9204 -1.1810 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6749 -0.4528 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2813 -0.4989 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 1.7874 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 1.9931 0.3077 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8602 0.7481 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 -1.4512 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7692 3.0824 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3387 2.4281 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 1.0587 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 0.3948 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1945 -2.5418 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5065 -0.9136 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 -2.0487 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 -2.4293 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 2.3536 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 2.0369 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6241 0.1809 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8297 1.8096 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2363 -2.4435 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6469 -2.5449 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2463 1.9549 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 -2.3194 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 -3.0862 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 -1.8988 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 -0.2980 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 -1.6807 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -0.5418 -2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4031 1.3426 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2028 2.8856 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 1.4523 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 0.6278 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4148 -0.4368 2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 1.0448 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6594 -2.5721 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2334 -1.1284 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9937 -1.1978 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 -2.2009 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8403 -0.9432 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1550 0.1812 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5190 -1.4962 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7488 -0.2677 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3566 -0.3842 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9277 -1.3520 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3835 2.7972 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8649 0.6213 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9074 0.8740 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3530 1.4249 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 3.7808 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9501 3.5602 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6918 2.9532 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4183 2.4802 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 1.7388 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9334 3.4237 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5820 -3.0868 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 72 1 0 0 0 0
2 31 1 0 0 0 0
2 79 1 0 0 0 0
3 31 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 19 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 20 2 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
21 31 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 28 2 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 30 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
32 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
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-23,31H,9-17H2,1-7H3,(H,32,33)/t18-,21+,22-,23+,27+,28-,29-,30+/m1/s1
4.3 InChlKey
GPQBTLJRTQXVOM-UORVSENQSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2=C1C)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(CC[C@@H](C5(C)C)O)C)C)C2=C1C)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
