3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-7.8969 0.3141 -0.9631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 -0.6888 0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5065 -0.6879 0.6162 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6948 0.6250 0.6989 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1841 0.4865 -0.1563 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7415 0.5291 0.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3358 -0.8641 -0.3345 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1461 0.2621 0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0670 1.7614 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4569 1.8369 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -2.0267 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 -1.7718 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 -2.0156 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 -1.1980 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3870 1.6174 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8899 -0.8995 -0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5985 0.9563 2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2453 1.1796 0.8157 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0567 0.8677 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9115 1.6006 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4836 0.2306 -1.1397 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4628 -2.2553 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5989 0.4371 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 2.4614 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 -0.0258 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3949 -0.7294 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6245 0.1347 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4455 -2.0513 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8916 -0.3155 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9105 0.2293 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 -0.8055 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -0.5486 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 0.2737 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 -1.0182 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1969 0.2310 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 1.6195 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4854 2.7326 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 2.5981 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6602 2.2021 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7323 -2.8294 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 -2.2788 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 -2.7214 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6248 -1.9589 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 -2.9833 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9194 -1.9560 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 -1.2732 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8908 -1.8074 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0578 2.6174 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0514 1.4810 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2255 -0.7602 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 0.2299 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 0.9874 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0217 1.9445 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 1.4668 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5778 0.1808 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 0.8343 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 1.8789 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2868 1.9291 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2922 2.3445 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 0.0135 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0825 -2.5391 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2113 -3.0487 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5560 -2.2244 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 -0.3963 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3562 1.1320 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2070 2.2663 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 2.9904 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 3.1572 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2297 1.0002 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 0.8320 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3211 -0.6936 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4026 1.1454 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3805 -2.5987 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5398 -2.6233 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2767 -1.2654 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7010 -0.4307 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6856 0.4305 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7521 0.9037 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1612 -0.7505 -2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0442 0.6185 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 69 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 20 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 25 1 0 0 0 0
23 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 70 1 0 0 0 0
25 71 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1
4.3 InChlKey
BTBRBCIRTOKWDH-CNDFOAKRSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)CCC(=C)C(C)C
4.5 lsomeric SMILES
-
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
