3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-7.9794 0.8055 -1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 -0.0398 0.7396 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2730 -1.0399 -0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9221 -0.3979 0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8892 0.4265 0.2050 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7764 -0.9320 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3542 0.2722 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 1.3606 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 -2.3570 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 -1.9424 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5591 -0.7008 -0.6446 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5138 1.5221 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5553 -2.1946 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9864 0.1514 1.3435 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0688 -2.0829 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 -0.2456 2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3920 1.7821 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0901 -0.6207 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 0.3426 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9179 1.8946 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5640 0.7356 -1.1668 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4155 -0.2591 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 1.6805 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 0.2562 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2309 -0.1336 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3228 0.8821 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4603 -1.3186 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4795 1.8822 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6880 0.2710 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 -0.8004 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 -0.0292 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 1.5446 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 2.1627 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 -3.0661 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 -2.8474 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 -2.4017 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 -2.2939 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 -0.5631 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7947 2.3177 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7575 1.8835 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3458 -2.4934 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2035 -3.0091 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 -0.2395 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5553 -2.8644 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 -2.2864 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9188 -0.2613 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 -1.1887 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5807 0.5574 2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 1.9200 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0137 2.6205 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5081 -1.4091 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5042 -0.8153 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3451 0.3087 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8370 -0.5434 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 1.2142 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 1.9576 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1998 2.8405 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3288 0.8137 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5105 -1.3515 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1253 0.1233 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1093 2.0054 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 2.1362 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8175 2.1060 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7143 1.3452 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1379 -0.1484 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2640 1.6701 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0076 1.4378 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4538 -1.6321 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6473 -2.0072 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2155 2.6525 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5331 2.3889 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8144 1.3868 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1554 -0.2024 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5955 -0.4791 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3740 1.0473 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 66 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 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
22 24 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 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
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1
4.3 InChlKey
SLQKYSPHBZMASJ-QKPORZECSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)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
