3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
-3.8012 2.8050 1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0985 2.1656 -2.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9160 -4.1457 0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9600 -2.5340 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 1.3184 0.8364 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6465 1.4849 -0.3187 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8263 1.6924 0.3015 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2435 0.8689 -0.9852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9751 1.2999 0.4556 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1951 2.2761 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3445 0.4502 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 0.6647 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7273 2.0915 1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8988 -0.5240 -0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9235 1.6892 1.3957 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4070 -0.0889 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 2.8975 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 1.7210 -0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7449 -0.5712 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7333 -1.1028 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7535 0.4499 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5797 -1.8494 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 1.7468 -1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 -2.5542 -1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1192 -2.9718 -0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4693 1.5150 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4141 0.9462 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 -2.3773 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 -1.5365 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9656 0.0960 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1859 -0.2715 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7494 -1.6759 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1734 -1.6608 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7354 -2.2441 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -2.0713 -1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7626 2.7455 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 0.2378 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0751 3.3180 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 2.0615 2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4302 -0.5713 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0355 0.4985 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 1.5245 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 -0.1755 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 3.0753 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 1.5354 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 -1.2299 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4581 1.8582 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 -0.9079 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 -0.1527 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 -0.3179 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 3.6908 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 3.1976 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 2.9310 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2312 2.7932 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 -1.0502 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 -0.5019 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3914 0.3964 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1873 1.9761 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 -3.2219 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1468 -2.7230 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0910 -3.2615 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2757 2.1704 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 1.8402 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 1.3896 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 1.0205 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 -0.1162 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 2.8130 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 -3.3254 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 -1.6817 3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 -2.5484 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4279 -0.7808 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2939 -1.1543 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6983 -2.4285 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2863 -0.6590 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 -4.8200 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8428 0.5131 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2595 -1.1140 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8670 -1.1818 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5328 -2.6800 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7137 -2.3717 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2890 -1.6102 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1863 -3.2437 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 -1.0039 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8439 -2.3485 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1112 -2.6004 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 67 1 0 0 0 0
2 23 2 0 0 0 0
3 25 1 0 0 0 0
3 75 1 0 0 0 0
4 32 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 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 44 1 0 0 0 0
13 45 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 46 1 0 0 0 0
15 21 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 54 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 30 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 31 2 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 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-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
4.2 InChl
InChI=1S/C31H50O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-30(7)26-24(33)18-23-22(11-12-25(34)28(23,4)5)31(26,19-32)17-16-29(21,30)6/h9,14,18-22,24-26,33-34H,10-13,15-17H2,1-8H3/b14-9+/t20-,21-,22-,24+,25+,26+,29-,30+,31-/m1/s1
4.3 InChlKey
AEUOCNAZOMRXEC-CLUCEYDQSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)OC)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)OC)[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
