3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
-6.2763 -2.7656 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3326 -0.6259 1.5742 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 -2.7360 -1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4747 1.5212 -0.0381 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0573 1.9453 0.5802 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5339 -0.0637 -0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9374 -0.7262 -0.4036 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0758 1.3315 -0.2849 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0445 -0.0586 0.4920 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6490 2.0451 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 -0.6793 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3511 3.4338 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -0.1900 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3606 2.0054 0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0148 1.4811 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 3.4343 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4862 -0.6592 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8610 -2.2482 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6464 2.1293 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 1.5445 2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2739 -0.6673 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 -2.8743 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3805 -2.1520 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 1.9960 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3364 0.0408 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2590 -0.5635 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 1.3104 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 2.5464 -1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6208 -0.1953 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 -0.9097 0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8907 -2.4472 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8117 -3.0651 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2290 -3.1382 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3810 -0.3684 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 1.6447 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 -0.3005 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6850 3.1409 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5050 1.7790 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 -0.4455 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 -1.7716 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0974 4.0468 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 3.8897 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 -0.6000 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8185 -0.5850 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7001 1.5172 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7588 1.8929 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 1.8410 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3078 4.2217 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2096 3.6721 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 -2.4145 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 -2.8256 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 1.7382 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5515 3.2184 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 1.9586 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 0.4853 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6266 2.1210 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0573 1.7506 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0438 -1.3970 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4090 -0.9082 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6538 0.3026 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1883 -2.8588 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -3.9263 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5106 1.0950 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3254 -0.4258 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8812 -0.0134 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4139 0.4770 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 -1.0746 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2449 -1.0370 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1486 1.8156 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5183 1.4495 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1358 2.5239 -2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 3.0416 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -0.3401 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1678 -0.6537 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7279 -0.5147 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4462 0.3361 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9895 -2.8554 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7794 -4.1540 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 -2.7083 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1706 -4.2133 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5499 -3.0038 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0099 -2.7399 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4718 -3.7012 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 30 1 0 0 0 0
2 76 1 0 0 0 0
3 31 1 0 0 0 0
3 83 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 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 24 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 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
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 23 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 30 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 31 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8R,9R,10R,13R,14R,17S)-17-[(5R)-5,6-dihydroxy-6-methylhept-1-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25-,28+,29-,30-/m1/s1
4.3 InChlKey
RHHDOPOBWMUHDL-QLOVMQEJSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C(=C)CCC(C(C)(C)O)O)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C(=C)CC[C@H](C(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
