3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
6.3168 1.1280 -0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0850 -0.9733 0.9696 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8635 -1.4629 -0.1851 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4981 -1.6119 0.7720 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1368 -1.3471 -0.6519 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2295 -0.9164 0.2982 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3346 -0.9141 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7163 -1.4553 2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0774 -1.4540 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 0.0668 -0.7376 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1990 -1.2088 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5062 -1.3287 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 0.5775 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9812 -3.0189 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4810 -1.4636 -0.3789 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4912 0.5737 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 -2.4878 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 0.1337 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3427 -0.1055 1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 1.9330 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5148 1.5230 -2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1852 1.9688 -0.7369 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7777 -0.8445 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4092 -1.2058 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0670 2.2672 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1729 3.0553 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9144 0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2224 1.2056 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1450 1.9355 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4061 2.3695 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0482 2.3874 -1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 -2.6938 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2258 0.1695 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 0.1803 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 -1.2045 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4528 -0.9251 3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5508 -2.5216 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9780 -2.5060 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -0.9544 -2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 0.7947 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 -2.0890 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6044 -0.3569 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -2.1814 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 -1.2571 2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 0.8541 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 1.0907 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7874 1.0360 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 -3.3028 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 -3.5190 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 -3.4851 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 -2.5452 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 -2.5003 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 -2.3973 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7238 -3.4720 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -0.1424 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 -0.5776 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7977 0.2547 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 1.4848 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 2.2400 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5729 2.9848 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8669 -1.0883 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6337 -1.3354 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 -0.2134 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 -1.9706 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4085 -1.2731 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 2.4409 2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6520 3.1829 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 1.4653 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 3.0641 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 2.9516 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6516 4.0402 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7652 0.9337 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1240 1.1838 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9250 1.6113 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4182 0.9606 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4493 2.0233 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4760 3.4622 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2839 1.9703 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0996 3.4803 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1263 2.0846 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8822 1.9775 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 74 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 13 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 9 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 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 19 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 51 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 21 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
23 27 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 28 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 2 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 31 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1
4.3 InChlKey
WSPRAEIJBDUDRX-FBJXRMALSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[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
