3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
8.0539 0.2304 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 0.2520 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1912 -0.9443 0.6220 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5772 -0.9503 -0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3209 0.3722 0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9754 -0.0927 0.9662 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0281 1.5309 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7454 0.4318 -0.3676 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7218 -2.1498 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 1.6341 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 -1.6196 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 -2.1587 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2275 0.6805 0.5782 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9442 0.3229 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4777 -0.9095 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5776 1.5462 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8593 -2.0424 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6316 0.7520 -1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9607 -0.9214 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0620 1.5465 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4298 0.1955 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6959 0.1855 0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9855 2.1851 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7849 0.8388 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2152 0.6830 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4285 -0.6719 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3635 1.7583 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1304 -1.6423 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0142 -1.0429 -2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 -0.8711 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4659 -1.0339 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 0.3426 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 0.0748 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0971 1.5483 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4899 2.4430 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 -2.9887 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6940 -2.5049 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 1.8429 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 2.5095 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 -1.8695 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 -2.0937 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0136 -3.0647 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 -2.3042 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4642 0.4889 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5244 -0.5317 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 1.2268 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 0.3418 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 1.4320 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1677 2.5353 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4360 -2.9580 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 0.0535 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2551 1.7656 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5985 0.6978 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4173 -1.8853 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 -0.8141 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2039 1.8330 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5829 2.3159 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2229 0.3882 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5341 -0.8903 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6895 -0.0296 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 2.7501 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 2.5950 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4786 2.4206 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5509 0.4015 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7678 1.8979 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4986 0.9302 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1895 2.7607 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6732 1.6826 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5098 -1.9197 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0685 -1.2143 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3887 -2.5702 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1783 -2.0531 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4884 -0.3692 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 66 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 33 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 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 11 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 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 21 1 0 0 0 0
13 23 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
14 47 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
16 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 22 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 24 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 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 2 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidenehept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H44O/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/h9,20,22-26,29H,1,3,7-8,10-17H2,2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
4.3 InChlKey
ALRMOHDSPKRMGT-PXBBAZSNSA-N
4.4 Canonical SMILES
C[C@H](CCC(=C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)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
