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
-7.6542 -0.9805 1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8113 0.3643 -0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 -0.1579 -0.5768 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0303 1.0277 0.0837 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2782 0.2517 -0.3169 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5391 -0.6992 -0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7949 2.2347 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4653 0.8696 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2795 0.5957 0.2471 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2713 1.7808 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 -0.5127 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3563 -1.4694 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8514 0.5289 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3487 -0.4688 -1.1275 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0728 -1.9137 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5641 -0.2745 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 1.8437 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 1.1238 1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1553 -1.5592 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2606 1.9232 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2438 -0.7634 1.1372 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5924 -2.0209 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 -0.9828 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7739 0.0196 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3501 1.7454 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5921 0.6145 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 -1.9798 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1342 -0.1217 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5054 0.4283 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6857 -0.2118 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0279 0.4153 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7305 -1.6509 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 0.0713 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 3.1450 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 2.4795 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 0.7159 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6970 2.0541 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8612 2.2894 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7317 -1.5714 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7080 -2.3434 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2084 -0.2866 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 -1.8519 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 -2.8552 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9745 0.5758 -2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 -1.1767 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4977 -0.3276 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1455 2.7494 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 1.8710 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 1.2562 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 1.9923 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 0.2462 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5393 -2.5716 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 2.9198 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9475 -0.6591 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9828 -2.2535 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8816 -2.8802 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -0.1386 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 -1.8417 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7603 -1.2353 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 -0.5363 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 1.0698 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8182 1.8192 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2168 2.6903 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4189 1.6586 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2444 1.4574 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4968 -0.2917 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6678 0.7692 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 -2.4425 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 -2.4738 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 -2.2313 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9214 -1.2528 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4460 0.4548 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 -1.1568 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 1.4754 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9413 1.4609 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5556 -0.1296 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7556 -2.1030 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3060 -1.7438 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2218 -2.2591 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3488 0.8810 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 71 1 0 0 0 0
2 31 1 0 0 0 0
2 80 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 20 2 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 19 2 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 21 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 24 1 0 0 0 0
14 27 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 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
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 28 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 29 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 2 0 0 0 0
29 74 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 75 1 0 0 0 0
31 76 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1
4.3 InChlKey
AOXXVRDKZLRGTJ-AZIDVCJLSA-N
4.4 Canonical SMILES
CC(CCC=C(C)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)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
