3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
3.0367 2.4317 -1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3198 2.9977 1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 -0.4767 0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 0.3289 -1.0605 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0435 0.5816 0.0387 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3047 1.2094 -0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8829 0.9832 0.7038 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2526 -0.1794 -0.5598 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7458 0.7062 -2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 0.0686 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7622 0.8255 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 0.1798 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8907 -0.2285 0.8070 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4101 1.1492 -1.8309 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4424 -1.1701 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 2.0819 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6245 0.1029 0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7022 -0.5362 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 -0.1132 2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4810 0.1317 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 -1.6968 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 2.2778 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7328 -1.3341 2.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 -1.5627 0.9425 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7740 -0.2844 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7790 -0.6495 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9390 -3.0313 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6991 -1.7884 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1346 -0.0121 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0348 -0.9739 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3647 -0.7828 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8308 0.6049 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1658 -1.8410 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9567 2.2505 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0805 -1.2599 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3310 0.2709 -3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 1.7924 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 -1.0081 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 0.2232 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4221 1.8047 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 0.3399 2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8697 0.9769 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 -0.6979 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 -1.1196 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9514 0.9612 -2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8240 -1.6395 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 -1.2835 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3938 -1.7932 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 2.4940 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 2.7424 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 2.2018 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7595 1.1692 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2537 0.0052 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 0.7768 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0648 -0.0935 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4817 2.5339 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 -1.1668 3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 -2.2179 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1773 -2.4681 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 0.2868 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6788 -1.3423 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 -1.7202 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7847 -0.5475 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 -0.2589 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6823 2.3902 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 -3.1024 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3487 -3.1583 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6222 -3.8857 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1772 -2.0533 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2307 -0.8452 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4551 -2.5646 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3625 1.0310 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0398 -0.4479 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7578 -2.0035 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1747 1.0603 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8451 0.6061 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8457 1.2416 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1601 -1.7214 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8552 -2.8535 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 65 1 0 0 0 0
2 22 2 0 0 0 0
3 24 1 0 0 0 0
3 73 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 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 42 1 0 0 0 0
12 43 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 66 1 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 30 2 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
4.2 InChl
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(3)21-13-14-29(7)26-24(32)17-23-22(11-12-25(33)27(23,4)5)30(26,18-31)16-15-28(21,29)6/h8-9,17-18,20-22,24-26,32-33H,1,10-16H2,2-7H3/b9-8+/t20-,21-,22-,24+,25+,26+,28-,29+,30-/m1/s1
4.3 InChlKey
JWZXELQQTJCVII-KPBOVSLYSA-N
4.4 Canonical SMILES
CC(CC=CC(=C)C)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)O)C=O)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O)C=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
