3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
1.5494 3.4042 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6247 -1.0195 -2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2334 2.6418 1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0383 1.2366 2.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 0.2496 -0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6803 2.7515 0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8844 4.2417 -0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 -1.8821 -2.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1505 -2.3897 3.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 -3.8981 0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9492 -1.5314 0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0872 -1.4996 0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0941 -0.8534 2.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1355 1.1538 -0.9568 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6920 0.6257 0.4288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6199 1.3290 -0.9169 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5320 2.4965 0.0544 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4381 0.1920 -2.1017 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1912 0.1055 0.3793 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3096 1.5615 1.6255 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4943 2.6219 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8902 2.1612 1.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1137 0.0270 -0.6816 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8992 -0.2510 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3168 -0.8594 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7396 3.2793 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2940 1.1758 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 -1.0163 -1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5044 -0.5845 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7106 -2.1483 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 -1.8589 1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 -2.7270 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8703 -3.0956 -1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 -0.6075 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 3.4072 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 -0.2293 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7656 -1.0870 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2079 -0.6296 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 -2.5698 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5311 -0.7652 -2.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5527 0.8017 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9130 -1.5064 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8927 -2.4539 2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1230 -0.2926 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 1.6972 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 0.6569 -3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3793 0.9919 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 2.9192 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3551 2.8997 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8417 3.0729 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -0.3915 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5478 0.5966 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 -0.9599 -2.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1793 1.7951 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2825 0.7032 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3607 1.8431 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4457 0.0201 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0277 3.1327 2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8984 1.6817 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3137 -2.6028 -2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -3.5173 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 -3.9265 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4041 -3.3198 2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6247 2.8583 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 3.3997 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8507 4.4319 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 0.8200 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6206 -2.8005 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6554 -2.9414 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3748 -3.1577 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4020 -1.7995 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8946 -0.1192 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5791 -0.5090 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1540 1.5399 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1502 1.0717 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6388 0.9458 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7210 -3.4652 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7526 -2.4583 3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9130 -2.1288 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 20 1 0 0 0 0
3 58 1 0 0 0 0
4 22 1 0 0 0 0
4 59 1 0 0 0 0
5 23 1 0 0 0 0
5 34 1 0 0 0 0
6 26 1 0 0 0 0
6 35 1 0 0 0 0
7 26 2 0 0 0 0
8 28 2 0 0 0 0
9 31 1 0 0 0 0
9 63 1 0 0 0 0
10 32 2 0 0 0 0
11 34 2 0 0 0 0
12 38 1 0 0 0 0
12 42 1 0 0 0 0
13 42 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 29 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 28 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 30 2 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 36 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 37 2 0 0 0 0
36 67 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
42 43 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S,3R,6R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,15,16-trihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
4.2 InChl
InChI=1S/C30H36O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,10,17,20-24,32,35-36H,9,11H2,1-7H3/b12-8+/t17-,20-,21-,22-,23-,24+,28+,29-,30+/m1/s1
4.3 InChlKey
MJOFLSVJDZIFKV-UUTDASJCSA-N
4.4 Canonical SMILES
CC1=C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(C(C(C5C2(C=C(C1=O)O)C)O)O)C(=O)OC
4.5 lsomeric SMILES
CC1=C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC
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 |
| 鸦胆子 |
Java Brucea Fruit |
Fructus Bruceae |
7. 相关靶点
8. 相关疾病
