3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
-9.4600 0.2595 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7468 0.1338 0.0354 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5763 -0.7940 -0.8770 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7186 0.4760 -0.3114 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1706 0.3716 0.3076 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6344 0.0146 -0.6544 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0218 -0.8853 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 1.5409 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8322 1.5348 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6899 -2.0360 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8850 -0.8367 -0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7466 -1.4842 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 0.5276 0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9735 1.6638 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 -0.3487 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1543 -2.1555 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6779 -2.0506 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3754 -0.9438 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1116 0.1856 1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4566 1.5564 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1163 0.3561 -0.3258 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1710 0.3019 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 1.9919 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 0.4081 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7633 0.1190 -0.4482 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9891 0.0025 0.5319 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0546 1.1435 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7044 -0.9628 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2835 -0.3754 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2697 2.5725 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8311 -1.0430 2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3502 -1.7019 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3380 0.4578 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 -0.3466 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 0.8355 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 0.5669 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3088 1.9240 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 2.2697 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 1.3849 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 2.5345 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -2.5904 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8217 -2.7271 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8359 -0.6751 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 -2.0429 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2085 -1.6138 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9067 -0.0480 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8913 1.8942 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5484 2.5219 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2227 0.3926 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 -0.5407 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 -1.2810 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5580 -2.9368 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3288 -2.4889 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1535 -2.9937 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8352 -1.7585 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5208 -1.2234 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 -0.5777 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0768 -0.1087 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8307 1.1168 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5900 1.4989 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9754 2.4742 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1483 0.5209 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 -0.6909 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 1.0241 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2515 2.5933 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 2.4509 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 2.0939 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4754 1.3824 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2707 -0.3303 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8676 -0.5040 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6373 -0.8585 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1237 0.9888 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9335 0.8308 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2310 1.1377 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8328 -0.6167 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4675 -1.9677 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3937 2.9573 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4409 3.2267 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1408 2.6661 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7304 -1.5005 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0905 -0.0485 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5191 -1.6562 3.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1704 -2.5254 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6094 -1.7545 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3323 -1.8728 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3076 1.4171 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2577 0.1992 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 70 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 35 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 36 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 46 1 0 0 0 0
14 20 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 52 1 0 0 0 0
16 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
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 21 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 0 0 0 0
22 24 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 25 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 71 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 72 1 0 0 0 0
27 30 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 31 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 32 1 0 0 0 0
29 33 2 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 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
33 86 1 0 0 0 0
33 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R,6R)-5,6-diethyl-7-methyloct-7-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C32H54O/c1-8-23(26(9-2)21(3)4)11-10-22(5)28-14-15-29-27-13-12-24-20-25(33)16-18-31(24,6)30(27)17-19-32(28,29)7/h13,22-26,28-30,33H,3,8-12,14-20H2,1-2,4-7H3/t22-,23-,24+,25+,26+,28-,29+,30+,31+,32-/m1/s1
4.3 InChlKey
DKQVQUXYUJYSOV-GVVOKHBOSA-N
4.4 Canonical SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CC)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
