3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99104 0 1 0 0 0 0 0999 V2000
4.0398 0.1566 0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 -2.0351 -0.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4240 -1.7970 -1.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4027 1.4114 2.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2714 0.0560 0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7305 0.3071 0.5018 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2136 0.6528 0.8295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6018 1.4727 -0.0726 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6027 -0.3074 0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4263 1.2155 -0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1586 -0.0240 0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9720 0.8987 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4351 -0.4925 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8227 2.1150 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9146 0.4263 -0.9541 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9616 -0.4447 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 1.3774 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 2.4445 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -0.6617 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9794 -0.9958 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 0.0250 -0.0488 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9542 0.9028 -2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 1.6279 2.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 2.5897 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0531 -0.5272 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6497 1.4370 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8115 -0.6788 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9594 -2.0032 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3298 -1.6029 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7326 -1.3511 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8224 1.6328 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4924 1.6709 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 2.5457 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2402 -3.2750 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9744 -2.4528 1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 -0.9546 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2179 -0.6880 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1561 -1.3722 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6410 0.2462 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5175 -1.1220 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0023 0.4962 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9406 -0.1878 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9083 -2.7347 -2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 -0.4089 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 0.4380 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1324 0.8885 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -0.1818 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1260 -1.5430 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 3.0455 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8553 1.4346 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 0.3787 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3097 -1.3544 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0685 2.8013 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 3.2858 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 -1.4433 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 -1.0316 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5860 -0.3412 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3367 -1.5324 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 -0.7003 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4443 1.6778 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7288 0.0954 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1087 2.6766 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8129 1.4811 2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9134 1.4994 2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0742 3.2640 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 2.2025 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7409 3.2257 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 0.0887 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -1.5151 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2610 2.2862 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1939 -1.4432 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4276 -0.2548 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 -2.4843 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2797 -1.7029 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 -1.6599 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4466 -0.6159 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3380 -2.1049 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4486 1.9411 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2216 2.5013 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4880 1.3984 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 0.9360 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5865 1.6366 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 2.6664 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 3.4809 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3874 2.3601 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5682 2.7259 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6324 -3.7139 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5902 -3.0924 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9627 -4.0368 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4668 -2.9295 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6941 -3.1721 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5457 -1.6028 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7711 -2.0839 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9212 0.7780 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6186 1.7848 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3742 0.7294 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7669 -3.1781 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3775 -3.5552 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2985 -2.2435 -3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 36 1 0 0 0 0
2 36 2 0 0 0 0
3 40 1 0 0 0 0
3 43 1 0 0 0 0
4 41 1 0 0 0 0
4 95 1 0 0 0 0
5 42 1 0 0 0 0
5 96 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 44 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 45 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 46 1 0 0 0 0
12 26 2 0 0 0 0
13 16 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 18 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 22 1 0 0 0 0
15 27 1 0 0 0 0
15 31 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 25 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 28 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 25 1 0 0 0 0
21 59 1 0 0 0 0
22 26 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
27 30 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 30 1 0 0 0 0
28 34 1 0 0 0 0
28 35 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
33 86 1 0 0 0 0
34 87 1 0 0 0 0
34 88 1 0 0 0 0
34 89 1 0 0 0 0
35 90 1 0 0 0 0
35 91 1 0 0 0 0
35 92 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
38 40 2 0 0 0 0
38 93 1 0 0 0 0
39 41 1 0 0 0 0
39 94 1 0 0 0 0
40 42 1 0 0 0 0
41 42 2 0 0 0 0
43 97 1 0 0 0 0
43 98 1 0 0 0 0
43 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
4.2 InChl
InChI=1S/C38H56O5/c1-33(2)18-19-35(5)14-10-27-37(7)15-11-26-34(3,4)30(43-32(41)23-20-24(39)31(40)25(21-23)42-9)13-17-36(26,6)28(37)12-16-38(27,8)29(35)22-33/h10,20-21,26,28-30,39-40H,11-19,22H2,1-9H3/t26-,28+,29+,30-,35-,36-,37-,38+/m0/s1
4.3 InChlKey
STVINYJTRNLBHC-XYQQJQTDSA-N
4.4 Canonical SMILES
CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)OC(=O)C6=CC(=C(C(=C6)OC)O)O)(C)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)OC(=O)C6=CC(=C(C(=C6)OC)O)O)C)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
