3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 92 0 1 0 0 0 0 0999 V2000
-3.8364 -2.5410 -0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9433 2.1705 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3138 2.6221 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 -1.3475 -0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7237 -1.5608 0.6515 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7413 -1.6287 -0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1526 -0.7718 1.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0810 -1.4614 -0.0876 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4469 -0.5001 1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2841 -2.3581 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 -0.6492 2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 0.6858 0.8573 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8217 -2.2566 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8185 -1.5758 -1.1355 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1756 0.0415 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -2.9670 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3823 0.8051 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3205 -1.9451 0.6568 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2915 -1.5463 1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5147 1.3337 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 -0.2449 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9250 2.2093 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 2.7708 1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6892 2.8375 0.3388 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6039 -1.8080 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 -1.1649 1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8753 2.2160 -2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 3.1068 -1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7677 -2.6261 -1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 -0.3888 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9741 0.2947 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3215 1.7197 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4119 1.8489 -2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6465 2.1182 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1732 2.5615 1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7396 -2.6792 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 -0.4071 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5888 0.5127 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1162 -0.5773 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 -3.3790 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0145 -2.1440 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9857 -1.5317 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1552 0.1887 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 1.3149 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 -1.7373 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 -3.2650 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3475 -1.8684 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 0.8847 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 0.1324 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7928 0.2024 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 -3.0234 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3560 -3.2185 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 -3.7815 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 -3.0105 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0298 -2.6023 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2376 -1.5046 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 -1.1467 2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 0.7553 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9656 1.3445 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9607 -0.1187 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5377 3.1484 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 3.4061 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9261 3.8868 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4505 -2.2222 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 -2.4178 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 -1.5826 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5128 -1.2465 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 -0.0986 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 1.5142 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 1.9566 -3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 3.2128 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 2.6971 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 4.1153 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 3.2148 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -2.6850 -2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4841 -1.7995 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 -3.5478 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1796 0.0921 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7892 1.2119 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6767 -0.2186 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7127 2.8659 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1378 1.1496 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4405 1.6829 -2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4886 1.5929 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8251 3.1953 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6878 1.8843 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1010 1.5523 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9697 3.1219 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 3.0721 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 29 1 0 0 0 0
2 24 1 0 0 0 0
2 79 1 0 0 0 0
3 32 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 9 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 36 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 17 1 0 0 0 0
12 20 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
14 21 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 23 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 24 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
25 30 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 31 2 0 0 0 0
30 78 1 0 0 0 0
31 32 1 0 0 0 0
31 80 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C32H54O3/c1-21(12-11-16-28(2,3)35-10)22-15-17-32(8)27-25(34-9)20-24-23(13-14-26(33)29(24,4)5)30(27,6)18-19-31(22,32)7/h11,16,20-23,25-27,33H,12-15,17-19H2,1-10H3/b16-11+/t21-,22-,23-,25+,26+,27-,30+,31-,32+/m1/s1
4.3 InChlKey
OJXKMMLNVLFMJM-QTACYZFBSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC)C)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)OC)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
