3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-3.1551 -2.6075 -1.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3484 -0.9003 1.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5773 -2.8888 0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3308 -2.8525 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2774 1.5645 -1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0186 1.4926 -1.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5921 1.1128 -0.1378 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3591 -0.2653 -0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9132 -0.2344 -0.5938 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8330 0.8980 0.6451 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5936 0.8604 0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4627 2.1809 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6205 -0.3159 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 2.2340 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1674 0.8951 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -0.4216 0.4588 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5718 -1.6254 -0.2644 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5039 -1.3166 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6840 2.1998 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 0.9348 0.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1257 2.0610 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 1.6381 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6945 -0.5332 0.6448 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1093 -1.6020 -0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9632 -1.2710 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1110 0.0365 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 -1.6441 -0.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6160 0.6061 2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3079 0.8712 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4087 -1.6517 0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7866 1.4081 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6681 1.8616 1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1295 -0.3131 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9935 1.3579 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1436 -1.7220 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4043 -2.0479 2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3953 -0.6118 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 0.5662 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 3.1780 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4893 1.9941 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 2.9954 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9941 2.5929 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0723 -0.6004 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 -1.9842 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6061 -1.2423 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 -2.3175 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2131 2.9767 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 2.6318 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 3.0225 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 1.8874 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 1.6715 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 2.6712 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 1.0296 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7901 -0.5583 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4944 -1.4705 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 -2.1452 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0395 -0.3889 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1608 1.0980 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3240 -0.4045 -2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1942 1.4662 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 -0.2531 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5519 0.3808 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2301 0.7933 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8656 1.8026 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0077 -2.4277 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8678 1.5538 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3629 2.3739 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6675 0.7207 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5178 2.9118 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7431 1.7317 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1575 1.6842 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4241 -0.2075 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0795 -0.3283 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6418 -2.4713 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 -1.6182 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8233 -0.9720 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5399 -2.7025 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7031 -1.7918 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1894 -3.5497 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0158 -3.0623 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4241 -2.0407 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8030 -1.3732 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 -3.6070 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3424 1.8366 -2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 78 1 0 0 0 0
3 24 1 0 0 0 0
3 79 1 0 0 0 0
4 27 1 0 0 0 0
4 83 1 0 0 0 0
5 34 1 0 0 0 0
5 84 1 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 25 2 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 23 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
16 43 1 0 0 0 0
17 24 1 0 0 0 0
17 44 1 0 0 0 0
18 25 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
20 34 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 30 1 0 0 0 0
27 35 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 33 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 33 1 0 0 0 0
30 36 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aS,6aS,6bR,10S,11S,12S,12aR,14bR)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18?,19+,20+,21+,22-,23-,26-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
VULLSLYDWNGNKZ-JLEXXDIYSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4([C@@H]([C@H]([C@H](C5(C)C)O)O)O)C)C)[C@H]2[C@]1(C)O)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
