3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
6.0725 -0.1031 -0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9657 2.1603 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 -0.8342 -0.3330 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6869 -1.6544 0.8211 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1499 -1.5426 0.9411 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4966 -1.5511 -0.4631 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5537 -0.1159 0.3577 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3862 0.2003 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 -1.6700 -0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4847 -1.3311 2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 -0.3424 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 -0.9954 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3826 -0.3659 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 0.1597 -0.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8117 -1.7996 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 -0.7016 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 -1.4211 -1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -0.1181 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4359 -3.1112 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 -0.4537 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2424 -1.2666 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0166 0.3639 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6502 -0.1695 -0.7466 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5146 1.3626 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2888 0.7147 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5012 0.9875 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8303 1.2792 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6053 1.1343 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1161 1.0435 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9926 1.4800 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6750 2.5206 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8060 2.1227 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3255 1.9961 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3985 2.0224 1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8853 -2.7180 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1602 -2.4529 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 -2.4527 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2042 0.8427 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 1.0339 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7930 0.6565 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 -2.1739 2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -0.4620 2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6992 0.4988 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0061 -0.6374 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4478 -0.4823 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3973 -1.9132 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 -0.5807 2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1478 0.5648 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0219 -0.6973 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5754 -2.4967 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 -1.2638 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 -2.4067 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4585 -2.2361 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 -0.5042 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 0.5656 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 -3.8539 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 -3.2802 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0761 -3.3364 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3932 0.3762 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6339 -1.3311 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6145 -1.0202 -2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7292 -2.2132 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2414 -0.5474 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8169 1.1626 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2286 0.7754 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 1.1792 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 1.5818 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2887 2.2638 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1144 1.6168 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5262 -0.0955 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2624 1.8245 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6499 0.1139 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0732 0.4253 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4150 0.0529 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4253 1.1264 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1285 0.5922 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9290 1.6557 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8139 2.3356 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9782 2.3434 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6350 2.7949 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3181 3.3807 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5109 3.1129 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8300 2.7801 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6378 2.0953 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6769 1.0263 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3278 2.1973 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9295 2.7708 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6363 1.0349 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 28 1 0 0 0 0
2 28 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 36 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 37 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 38 1 0 0 0 0
8 11 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 18 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 23 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 23 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 25 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 26 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 27 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
27 73 1 0 0 0 0
28 29 1 0 0 0 0
29 32 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
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 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,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C32H54O2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(33)19-22(3)4)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,21-23,25-29H,8-10,12-20H2,1-7H3/t23-,25+,26?,27-,28?,29?,31+,32-/m1/s1
4.3 InChlKey
HWVAWHHNNDOXDU-PNJUYXLKSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC(C)C)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC(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
