3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
-7.1424 -1.2418 1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4805 -2.8633 0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 0.2496 -1.0502 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0196 1.4572 -0.5163 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4385 -0.6704 0.1492 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9659 -1.1344 -0.0079 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9594 0.9284 0.5494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8562 0.1354 -0.2044 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0437 0.7666 -1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1184 -0.1257 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 2.0386 0.7286 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0011 2.0615 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 0.4785 1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4087 1.0477 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 -0.0845 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 2.7273 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 -1.8878 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0574 -0.6857 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8877 2.6366 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 -2.1498 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7626 -0.8818 1.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9549 -2.1691 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3620 1.5060 1.1878 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0215 -0.7838 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1159 1.3026 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 0.8734 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1779 2.6348 1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2349 -0.1250 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9647 -0.7709 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0664 -1.7753 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1291 -1.1499 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7306 -2.3450 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 -1.5977 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4723 0.0440 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6538 0.7431 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2095 0.0509 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7095 1.6634 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2131 -0.9443 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8700 0.6093 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6443 2.7615 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 2.7718 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5042 1.2950 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1640 1.3090 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 -0.2601 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 2.0855 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1316 1.0313 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 2.7318 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8237 3.7869 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 -1.2953 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 -2.8285 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 -1.0526 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6224 -1.5714 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2336 -0.1823 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7020 2.3114 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3376 3.1937 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3104 3.3668 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0846 -1.6827 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 -2.7871 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2114 -2.8448 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5669 -0.2446 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2504 -2.9061 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 -2.6425 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1921 0.7509 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1177 -0.7493 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7554 -1.8384 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7218 -0.3078 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1959 1.1963 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9778 1.8910 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7224 1.8871 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 1.6452 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5125 0.3374 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3918 3.4341 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 2.2665 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 3.0766 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3021 -1.6751 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7572 -0.9028 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9510 0.3977 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 -1.2908 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4014 0.0193 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5577 -0.2473 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9456 -1.8573 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7237 -0.8993 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4849 -3.0971 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2128 -1.5602 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9930 -2.8534 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1871 -3.4914 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 75 1 0 0 0 0
2 30 1 0 0 0 0
2 86 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 19 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 8 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 23 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 45 1 0 0 0 0
14 46 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 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
23 26 1 0 0 0 0
23 27 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 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 28 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 29 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
29 30 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
30 31 1 0 0 0 0
30 32 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8R,9S,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H54O2/c1-20(10-9-16-26(2,3)32)21-13-18-29(7)22(21)11-12-24-28(6)17-15-25(31)27(4,5)23(28)14-19-30(24,29)8/h20-25,31-32H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,25+,28+,29-,30-/m1/s1
4.3 InChlKey
GRXIHFITSGODPL-TWJXBEITSA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2([C@@H]1CC[C@@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)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
