3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
7.3667 0.3657 1.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 -0.7551 -0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1697 0.6656 -0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9988 -0.6609 -0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6783 0.3348 -0.3576 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2262 0.6309 -0.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6772 0.5346 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8614 -0.7752 0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3945 -1.5809 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 -1.0009 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5826 1.5608 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -1.9838 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2432 -1.8765 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 -0.8371 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6937 -1.3766 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 1.4850 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8600 1.6766 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 1.3533 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 1.3940 -0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9409 0.3006 1.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3845 1.6723 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 1.1255 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1370 -0.7928 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8686 -2.1810 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1346 0.9611 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 2.7073 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5664 0.7119 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0211 0.3521 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5965 -0.8585 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0858 -1.0122 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8761 -2.1406 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0786 -0.4716 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 0.1434 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 -1.0085 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 -2.6547 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 -1.4636 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2686 -0.8685 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4519 -1.6960 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9616 1.2946 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8392 2.6112 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3236 -2.7684 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6241 -2.3224 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 -2.8547 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 -1.6919 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 -0.9054 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -1.3145 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 -2.4467 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 2.3264 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 1.4878 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 2.6905 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 0.7811 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 2.3566 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 1.4891 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 1.5833 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6426 0.0841 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7914 2.0166 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7429 2.4060 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1743 0.3832 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 2.0200 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4820 1.4193 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2051 -1.0236 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0821 0.1856 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7218 -1.5311 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3778 -2.3270 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9498 -2.2258 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6271 -3.0412 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3278 0.0608 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7815 1.7384 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 2.5516 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5831 3.2732 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 3.3724 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7064 -0.3694 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 1.6047 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9660 -0.0830 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6683 1.2033 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5822 -0.0624 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5297 -1.4086 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3066 -1.7039 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2651 -2.5812 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8003 -2.0010 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0188 -2.8588 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 72 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 16 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 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 25 1 0 0 0 0
19 26 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 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 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 28 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 29 2 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1
4.3 InChlKey
MLVSYGCURCOSKP-FXCPCPCLSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 马齿苋 |
all-grass of Purslane |
Herba Portulacae |
7. 相关靶点
8. 相关疾病
