3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
-6.3874 0.0695 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5713 2.1737 -1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2959 -0.9069 0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7193 -0.6533 -0.4126 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6121 0.3809 0.2096 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4026 0.6364 0.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1333 0.2483 0.6759 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9175 0.9255 -0.2076 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7330 -1.0187 -0.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7471 -0.3894 -0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4630 -2.1348 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 1.6426 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 1.8621 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 -1.8565 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9113 -2.2839 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 -1.5915 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2938 -1.2010 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2998 -0.2474 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9246 1.4973 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 2.0132 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -1.2304 1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -0.5037 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2669 0.2088 2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 1.4991 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 0.1188 -0.4200 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4430 1.3688 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7985 1.1710 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9375 1.8219 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7590 -2.3243 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7814 -1.6215 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0257 -1.2702 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7499 -0.5534 -1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0646 1.1708 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5348 0.9784 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 0.5404 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4761 0.4411 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5625 -0.8386 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 -0.6233 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 -3.0600 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5148 -2.0780 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2573 1.6004 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4865 2.5376 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3102 2.1248 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 2.7424 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2990 -2.7377 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 -2.1403 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3255 -3.1516 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 -2.5359 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7044 -2.4960 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1308 -1.4557 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6712 1.6938 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 2.3887 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8862 2.0520 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3747 3.0092 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 -2.1146 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0236 -0.4102 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 -1.4807 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8172 0.3323 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 -0.3586 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0326 -1.4085 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -0.8055 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 0.7547 2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1867 0.6791 2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 2.0313 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0261 0.7328 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 2.2315 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7618 0.2240 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7682 1.3705 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 2.3133 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8255 1.8258 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8370 1.1287 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3605 2.7947 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9653 1.2101 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3673 -2.1650 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 -3.3148 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8521 -2.3618 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2303 -2.4888 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 -0.8211 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8407 -1.9054 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8012 -1.0919 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -2.2997 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1137 -1.2058 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2635 0.0964 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8312 -0.4056 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5416 -1.5909 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7369 0.8480 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8831 0.1116 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0725 1.8639 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 33 1 0 0 0 0
2 33 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 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 49 1 0 0 0 0
16 50 1 0 0 0 0
17 25 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 27 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 26 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 28 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
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 28 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
32 85 1 0 0 0 0
33 34 1 0 0 0 0
34 86 1 0 0 0 0
34 87 1 0 0 0 0
34 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-yl] acetate
4.2 InChl
InChI=1S/C32H54O2/c1-21(33)34-26-15-18-30(7)23(28(26,4)5)14-20-32(9)25(30)12-11-24-29(6)17-10-16-27(2,3)22(29)13-19-31(24,32)8/h22-26H,10-20H2,1-9H3/t22-,23-,24+,25+,26-,29-,30-,31+,32+/m0/s1
4.3 InChlKey
DPJNHLGIKPTUJC-ZLCFVSOESA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4C5(CCCC(C5CCC4(C3(CCC2C1(C)C)C)C)(C)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)(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
